2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid

C35H31ClN2O5 — CID 66607613

IUPAC2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(-c2ccc3cccnc3c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C35H31ClN2O5/c1-3-38(34(39)22-43-29-12-10-28(36)11-13-29)21-27-19-25(26-8-7-24-5-4-16-37-32(24)20-26)9-14-30(27)31-17-23(18-35(40)41)6-15-33(31)42-2/h4-17,19-20H,3,18,21-22H2,1-2H3,(H,40,41)
InChIKeyXTLSMGZXZOGAQD-UHFFFAOYSA-N
MW595.10 g/mol
LogP7.29
Rot. Bonds11

About 2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid (PubChem CID 66607613) has the molecular formula C35H31ClN2O5 and a molecular weight of 595.10 g/mol. Its IUPAC name is 2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid
PubChem CID66607613
Molecular FormulaC35H31ClN2O5
Molecular Weight595.10 g/mol
Exact Mass594.19
IUPAC Name2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(-c2ccc3cccnc3c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C35H31ClN2O5/c1-3-38(34(39)22-43-29-12-10-28(36)11-13-29)21-27-19-25(26-8-7-24-5-4-16-37-32(24)20-26)9-14-30(27)31-17-23(18-35(40)41)6-15-33(31)42-2/h4-17,19-20H,3,18,21-22H2,1-2H3,(H,40,41)
InChIKeyXTLSMGZXZOGAQD-UHFFFAOYSA-N
XLogP7.29
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.10
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid
CID 53323125
2-[3-[5-chloro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71610748
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626144
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626330
(2S)-2-[1-[[3-(difluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626599
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86574977
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86574996
(2S)-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86575017
2-[4-chloro-2-[6-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66653761
(2S)-2-[6-chloro-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126117
(2S)-2-[6-chloro-5-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126194
(2S)-2-[5-chloro-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126214

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid (CID 66607613) is 2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(-c2ccc3cccnc3c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is XTLSMGZXZOGAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O5/c1-3-38(34(39)22-43-29-12-10-28(36)11-13-29)21-27-19-25(26-8-7-24-5-4-16-37-32(24)20-26)9-14-30(27)31-17-23(18-35(40)41)6-15-33(31)42-2/h4-17,19-20H,3,18,21-22H2,1-2H3,(H,40,41).
What are the key properties of 2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 595.10 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[[2-(4-chlorophenoxy)acetyl]-ethylamino]methyl]-4-quinolin-7-ylphenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66607613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).