2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione

C116H109N7O25S3 — CID 162095762

IUPAC2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O.CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O.COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.O=C1NC(=O)C(Cc2ccc3oc(Cc4ccc5ccccc5c4)nc3c2)S1.O=C1NC(=O)C(Cc2cnc3cc(OCc4ccccc4)ccc3c2)S1
InChIInChI=1S/C29H28N2O7.C25H25NO5.C22H16N2O3S.C20H16N2O3S.C20H24O7S/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25;1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26;25-21-19(28-22(26)24-21)11-14-6-8-18-17(10-14)23-20(27-18)12-13-5-7-15-3-1-2-4-16(15)9-13;23-19-18(26-20(24)22-19)9-14-8-15-6-7-16(10-17(15)21-11-14)25-12-13-4-2-1-3-5-13;1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h3-15H,16-19H2,1-2H3,(H,32,33);3-14,24H,2,15-17H2,1H3,(H,27,28);1-10,19H,11-12H2,(H,24,25,26);1-8,10-11,18H,9,12H2,(H,22,23,24);4-11,19H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyZEFOSZLWMDIVQV-UHFFFAOYSA-N
MW2097.37 g/mol
LogP21.26
Rot. Bonds40

About 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione

2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 162095762) has the molecular formula C116H109N7O25S3 and a molecular weight of 2097.37 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID162095762
Molecular FormulaC116H109N7O25S3
Molecular Weight2097.37 g/mol
Exact Mass2095.66
IUPAC Name2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O.CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O.COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.O=C1NC(=O)C(Cc2ccc3oc(Cc4ccc5ccccc5c4)nc3c2)S1.O=C1NC(=O)C(Cc2cnc3cc(OCc4ccccc4)ccc3c2)S1
InChIInChI=1S/C29H28N2O7.C25H25NO5.C22H16N2O3S.C20H16N2O3S.C20H24O7S/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25;1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26;25-21-19(28-22(26)24-21)11-14-6-8-18-17(10-14)23-20(27-18)12-13-5-7-15-3-1-2-4-16(15)9-13;23-19-18(26-20(24)22-19)9-14-8-15-6-7-16(10-17(15)21-11-14)25-12-13-4-2-1-3-5-13;1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h3-15H,16-19H2,1-2H3,(H,32,33);3-14,24H,2,15-17H2,1H3,(H,27,28);1-10,19H,11-12H2,(H,24,25,26);1-8,10-11,18H,9,12H2,(H,22,23,24);4-11,19H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyZEFOSZLWMDIVQV-UHFFFAOYSA-N
XLogP21.26
TPSA419.18 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002097.37
LogP ≤ 521.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 162095762) is 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione is CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O.CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O.COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.O=C1NC(=O)C(Cc2ccc3oc(Cc4ccc5ccccc5c4)nc3c2)S1.O=C1NC(=O)C(Cc2cnc3cc(OCc4ccccc4)ccc3c2)S1.
What is the InChIKey of 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZEFOSZLWMDIVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7.C25H25NO5.C22H16N2O3S.C20H16N2O3S.C20H24O7S/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25;1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26;25-21-19(28-22(26)24-21)11-14-6-8-18-17(10-14)23-20(27-18)12-13-5-7-15-3-1-2-4-16(15)9-13;23-19-18(26-20(24)22-19)9-14-8-15-6-7-16(10-17(15)21-11-14)25-12-13-4-2-1-3-5-13;1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h3-15H,16-19H2,1-2H3,(H,32,33);3-14,24H,2,15-17H2,1H3,(H,27,28);1-10,19H,11-12H2,(H,24,25,26);1-8,10-11,18H,9,12H2,(H,22,23,24);4-11,19H,3,12-14H2,1-2H3,(H,21,22).
What are the key properties of 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione?
2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 2097.37 g/mol, XLogP of 21.26, 40 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;5-[[2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;5-[(7-phenylmethoxyquinolin-3-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 162095762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).