2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline

C109H92N8O13 — CID 161404920

IUPAC2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
SMILESC(=C/c1ccc2ccccc2n1)\c1ccc(OCc2ccccc2Cc2nn[nH]n2)cc1.CCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)ccc(C(C)=O)c1OCC(=O)O.O=C(O)/C=C/c1ccccc1COc1ccc(/C=C/c2ccc3ccccc3n2)cc1.O=C(O)Cc1ccccc1OCc1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C30H29NO6.C27H21NO3.C26H21N5O.C26H21NO3/c1-3-7-26-28(15-14-25(20(2)32)30(26)37-19-29(33)34)36-17-21-8-6-10-24(16-21)35-18-23-13-12-22-9-4-5-11-27(22)31-23;29-27(30)18-13-21-5-1-2-7-23(21)19-31-25-16-10-20(11-17-25)9-14-24-15-12-22-6-3-4-8-26(22)28-24;1-2-7-22(21(6-1)17-26-28-30-31-29-26)18-32-24-15-10-19(11-16-24)9-13-23-14-12-20-5-3-4-8-25(20)27-23;28-26(29)17-22-6-2-4-8-25(22)30-18-20-11-9-19(10-12-20)13-15-23-16-14-21-5-1-3-7-24(21)27-23/h4-6,8-16H,3,7,17-19H2,1-2H3,(H,33,34);1-18H,19H2,(H,29,30);1-16H,17-18H2,(H,28,29,30,31);1-16H,17-18H2,(H,28,29)/b;14-9+,18-13+;13-9+;15-13+
InChIKeyVUSGWSUTHFANBX-NDGVBXLMSA-N
MW1721.98 g/mol
LogP22.79
Rot. Bonds33

About 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline

2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline (PubChem CID 161404920) has the molecular formula C109H92N8O13 and a molecular weight of 1721.98 g/mol. Its IUPAC name is 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline.

Molecular Properties

Compound Name2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
PubChem CID161404920
Molecular FormulaC109H92N8O13
Molecular Weight1721.98 g/mol
Exact Mass1720.68
IUPAC Name2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
SMILESC(=C/c1ccc2ccccc2n1)\c1ccc(OCc2ccccc2Cc2nn[nH]n2)cc1.CCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)ccc(C(C)=O)c1OCC(=O)O.O=C(O)/C=C/c1ccccc1COc1ccc(/C=C/c2ccc3ccccc3n2)cc1.O=C(O)Cc1ccccc1OCc1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C30H29NO6.C27H21NO3.C26H21N5O.C26H21NO3/c1-3-7-26-28(15-14-25(20(2)32)30(26)37-19-29(33)34)36-17-21-8-6-10-24(16-21)35-18-23-13-12-22-9-4-5-11-27(22)31-23;29-27(30)18-13-21-5-1-2-7-23(21)19-31-25-16-10-20(11-17-25)9-14-24-15-12-22-6-3-4-8-26(22)28-24;1-2-7-22(21(6-1)17-26-28-30-31-29-26)18-32-24-15-10-19(11-16-24)9-13-23-14-12-20-5-3-4-8-25(20)27-23;28-26(29)17-22-6-2-4-8-25(22)30-18-20-11-9-19(10-12-20)13-15-23-16-14-21-5-1-3-7-24(21)27-23/h4-6,8-16H,3,7,17-19H2,1-2H3,(H,33,34);1-18H,19H2,(H,29,30);1-16H,17-18H2,(H,28,29,30,31);1-16H,17-18H2,(H,28,29)/b;14-9+,18-13+;13-9+;15-13+
InChIKeyVUSGWSUTHFANBX-NDGVBXLMSA-N
XLogP22.79
TPSA290.37 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001721.98
LogP ≤ 522.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline with MolForge

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Related Compounds

3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 90875996
1-[2-hydroxy-3-propyl-4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethanone
CID 13368614
2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
CID 22615953
2-[[3-[[2-(2H-tetrazol-5-ylmethoxy)phenyl]methyl]phenoxy]methyl]quinoline
CID 14995154
2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808909
methane;2-[2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid;2-[2-[(E)-2-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]phenyl]acetic acid;2-[2-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]phenyl]acetic acid
CID 158388471
2-[[2-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[3-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[2-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline;2-[[4-[[3-(2H-tetrazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
CID 173254790
methane;2-[[4-[[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[3-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[(E)-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 161499373
2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 15157915
2-[[4-[2-[2-(2H-tetrazol-5-ylmethyl)phenyl]ethyl]phenoxy]methyl]quinoline
CID 54189770
2-[[3-[[3-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline;2-[[4-[[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 91265267
2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808901

Frequently Asked Questions

What is the IUPAC name of 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline?
The IUPAC name of 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline (CID 161404920) is 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline.
What is the SMILES notation for 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline?
The canonical SMILES for 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline is C(=C/c1ccc2ccccc2n1)\c1ccc(OCc2ccccc2Cc2nn[nH]n2)cc1.CCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)ccc(C(C)=O)c1OCC(=O)O.O=C(O)/C=C/c1ccccc1COc1ccc(/C=C/c2ccc3ccccc3n2)cc1.O=C(O)Cc1ccccc1OCc1ccc(/C=C/c2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline?
The InChIKey is VUSGWSUTHFANBX-NDGVBXLMSA-N. The full InChI is InChI=1S/C30H29NO6.C27H21NO3.C26H21N5O.C26H21NO3/c1-3-7-26-28(15-14-25(20(2)32)30(26)37-19-29(33)34)36-17-21-8-6-10-24(16-21)35-18-23-13-12-22-9-4-5-11-27(22)31-23;29-27(30)18-13-21-5-1-2-7-23(21)19-31-25-16-10-20(11-17-25)9-14-24-15-12-22-6-3-4-8-26(22)28-24;1-2-7-22(21(6-1)17-26-28-30-31-29-26)18-32-24-15-10-19(11-16-24)9-13-23-14-12-20-5-3-4-8-25(20)27-23;28-26(29)17-22-6-2-4-8-25(22)30-18-20-11-9-19(10-12-20)13-15-23-16-14-21-5-1-3-7-24(21)27-23/h4-6,8-16H,3,7,17-19H2,1-2H3,(H,33,34);1-18H,19H2,(H,29,30);1-16H,17-18H2,(H,28,29,30,31);1-16H,17-18H2,(H,28,29)/b;14-9+,18-13+;13-9+;15-13+.
What are the key properties of 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline?
2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline has a molecular weight of 1721.98 g/mol, XLogP of 22.79, 33 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-acetyl-2-propyl-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]acetic acid;(E)-3-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]methyl]phenyl]prop-2-enoic acid;2-[2-[[4-[(E)-2-quinolin-2-ylethenyl]phenyl]methoxy]phenyl]acetic acid;2-[(E)-2-[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethenyl]quinoline is sourced from PubChem (CID 161404920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).