2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid

C36H31ClN2O4 — CID 142768536

IUPAC2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid
SMILESCOc1ccc(CCC(NC(=O)Cc2ccccc2)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c(C(=O)O)c1
InChIInChI=1S/C36H31ClN2O4/c1-43-31-18-13-26(32(23-31)36(41)42)14-19-33(39-35(40)21-24-6-3-2-4-7-24)28-9-5-8-25(20-28)10-16-30-17-12-27-11-15-29(37)22-34(27)38-30/h2-13,15-18,20,22-23,33H,14,19,21H2,1H3,(H,39,40)(H,41,42)/b16-10+
InChIKeyLAQDQNJOORBCBR-MHWRWJLKSA-N
MW591.11 g/mol
LogP7.80
Rot. Bonds11

About 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid

2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid (PubChem CID 142768536) has the molecular formula C36H31ClN2O4 and a molecular weight of 591.11 g/mol. Its IUPAC name is 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid
PubChem CID142768536
Molecular FormulaC36H31ClN2O4
Molecular Weight591.11 g/mol
Exact Mass590.20
IUPAC Name2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid
SMILESCOc1ccc(CCC(NC(=O)Cc2ccccc2)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c(C(=O)O)c1
InChIInChI=1S/C36H31ClN2O4/c1-43-31-18-13-26(32(23-31)36(41)42)14-19-33(39-35(40)21-24-6-3-2-4-7-24)28-9-5-8-25(20-28)10-16-30-17-12-27-11-15-29(37)22-34(27)38-30/h2-13,15-18,20,22-23,33H,14,19,21H2,1H3,(H,39,40)(H,41,42)/b16-10+
InChIKeyLAQDQNJOORBCBR-MHWRWJLKSA-N
XLogP7.80
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.11
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid with MolForge

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Related Compounds

4-(2-{[7-(Quinolin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 9891157
2-[(2,6-Dichlorophenyl)formamido]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
CID 10347386
Methyl 2-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-methoxybenzoate
CID 166629680
2-chloro-N-[2-(4-methoxyphenyl)ethyl]quinoline-4-carboxamide
CID 24683819
4-(4-{2-[6-(7-Chloro-quinolin-2-ylmethoxy)-naphthalen-2-yl]-propionylamino}-phenyl)-butyric acid
CID 44352235
3-({2-[6-(Quinolin-2-ylmethoxy)-naphthalen-2-yl]-propionylamino}-methyl)-benzoic acid
CID 44352422
4-({2-[6-(Quinolin-2-ylmethoxy)-naphthalen-2-yl]-propionylamino}-methyl)-benzoic acid
CID 44352424
[4-({2-[6-(Quinolin-2-ylmethoxy)-naphthalen-2-yl]-propionylamino}-methyl)-phenyl]-acetic acid
CID 44352421
3-[[2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid
CID 46830295
(R)-2-(4-((2-(7-(quinolin-2-ylmethoxy)naphthalen-2-yl)propanamido)methyl)phenyl)acetic acid
CID 49863972
(3R)-3-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-4-naphthalen-1-ylbutanoic acid
CID 118727814
4-[[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]benzamide
CID 162664062

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid (CID 142768536) is 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid is COc1ccc(CCC(NC(=O)Cc2ccccc2)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid?
The InChIKey is LAQDQNJOORBCBR-MHWRWJLKSA-N. The full InChI is InChI=1S/C36H31ClN2O4/c1-43-31-18-13-26(32(23-31)36(41)42)14-19-33(39-35(40)21-24-6-3-2-4-7-24)28-9-5-8-25(20-28)10-16-30-17-12-27-11-15-29(37)22-34(27)38-30/h2-13,15-18,20,22-23,33H,14,19,21H2,1H3,(H,39,40)(H,41,42)/b16-10+.
What are the key properties of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid?
2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid has a molecular weight of 591.11 g/mol, XLogP of 7.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid is sourced from PubChem (CID 142768536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).