ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate

C38H45NO4 — CID 91012625

IUPACethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
SMILESCCCC1CCC(COc2ccc(-n3c(C)ccc3-c3ccc(O[C@H](Cc4ccccc4)C(=O)OCC)cc3)cc2)CC1
InChIInChI=1S/C38H45NO4/c1-4-9-29-13-15-31(16-14-29)27-42-34-23-19-33(20-24-34)39-28(3)12-25-36(39)32-17-21-35(22-18-32)43-37(38(40)41-5-2)26-30-10-7-6-8-11-30/h6-8,10-12,17-25,29,31,37H,4-5,9,13-16,26-27H2,1-3H3/t29?,31?,37-/m1/s1
InChIKeyBXTJOPBWZVTFFQ-VMBZIFTNSA-N
MW579.78 g/mol
LogP8.99
Rot. Bonds13

About ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate

ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate (PubChem CID 91012625) has the molecular formula C38H45NO4 and a molecular weight of 579.78 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
PubChem CID91012625
Molecular FormulaC38H45NO4
Molecular Weight579.78 g/mol
Exact Mass579.33
IUPAC Nameethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
SMILESCCCC1CCC(COc2ccc(-n3c(C)ccc3-c3ccc(O[C@H](Cc4ccccc4)C(=O)OCC)cc3)cc2)CC1
InChIInChI=1S/C38H45NO4/c1-4-9-29-13-15-31(16-14-29)27-42-34-23-19-33(20-24-34)39-28(3)12-25-36(39)32-17-21-35(22-18-32)43-37(38(40)41-5-2)26-30-10-7-6-8-11-30/h6-8,10-12,17-25,29,31,37H,4-5,9,13-16,26-27H2,1-3H3/t29?,31?,37-/m1/s1
InChIKeyBXTJOPBWZVTFFQ-VMBZIFTNSA-N
XLogP8.99
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 90990759
ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 86588891
ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 86759769
ethyl (2S)-2-[4-(2-methoxyphenyl)phenoxy]-3-phenylpropanoate
CID 71545342
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate
CID 71545011
sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 86759771
ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 22168762
ethyl 3-(4-hydroxyphenyl)-2-(4-methylphenoxy)propanoate
CID 18626029
methyl 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168738
benzyl 4-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]-3-methylbutanoate
CID 158823697

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate (CID 91012625) is ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate is CCCC1CCC(COc2ccc(-n3c(C)ccc3-c3ccc(O[C@H](Cc4ccccc4)C(=O)OCC)cc3)cc2)CC1.
What is the InChIKey of ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate?
The InChIKey is BXTJOPBWZVTFFQ-VMBZIFTNSA-N. The full InChI is InChI=1S/C38H45NO4/c1-4-9-29-13-15-31(16-14-29)27-42-34-23-19-33(20-24-34)39-28(3)12-25-36(39)32-17-21-35(22-18-32)43-37(38(40)41-5-2)26-30-10-7-6-8-11-30/h6-8,10-12,17-25,29,31,37H,4-5,9,13-16,26-27H2,1-3H3/t29?,31?,37-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate?
ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate has a molecular weight of 579.78 g/mol, XLogP of 8.99, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate is sourced from PubChem (CID 91012625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).