2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid

C30H28ClN3O4 — CID 69088253

IUPAC2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(CNCc2cccnc2)c1
InChIInChI=1S/C30H28ClN3O4/c31-26-8-3-21(4-9-26)13-15-34-30(37)24-6-10-27(11-7-24)38-28-12-5-22(17-29(35)36)16-25(28)20-33-19-23-2-1-14-32-18-23/h1-12,14,16,18,33H,13,15,17,19-20H2,(H,34,37)(H,35,36)
InChIKeyMBCMNWDVJJXMMZ-UHFFFAOYSA-N
MW530.02 g/mol
LogP5.42
Rot. Bonds12

About 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid

2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid (PubChem CID 69088253) has the molecular formula C30H28ClN3O4 and a molecular weight of 530.02 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid
PubChem CID69088253
Molecular FormulaC30H28ClN3O4
Molecular Weight530.02 g/mol
Exact Mass529.18
IUPAC Name2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(CNCc2cccnc2)c1
InChIInChI=1S/C30H28ClN3O4/c31-26-8-3-21(4-9-26)13-15-34-30(37)24-6-10-27(11-7-24)38-28-12-5-22(17-29(35)36)16-25(28)20-33-19-23-2-1-14-32-18-23/h1-12,14,16,18,33H,13,15,17,19-20H2,(H,34,37)(H,35,36)
InChIKeyMBCMNWDVJJXMMZ-UHFFFAOYSA-N
XLogP5.42
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid with MolForge

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Related Compounds

3-N-[2-(4-chlorophenyl)ethyl]-5-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106001
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid
CID 59403186
2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid
CID 46701944
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid
CID 71129366
2-N-[2-(4-chlorophenyl)ethyl]-4-N-(pyridin-3-ylmethyl)pyridine-2,4-dicarboxamide
CID 109087317
tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate
CID 69321552
2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid
CID 59403204
2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
CID 59403193
2-[4-chloro-2-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide
CID 17054003
6-[2-(4-chlorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109157940
N-(2-pyridin-3-ylethyl)-4-(trifluoromethoxy)benzamide
CID 39559682
N-(2-phenylethyl)-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109060926

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid (CID 69088253) is 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(CNCc2cccnc2)c1.
What is the InChIKey of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid?
The InChIKey is MBCMNWDVJJXMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O4/c31-26-8-3-21(4-9-26)13-15-34-30(37)24-6-10-27(11-7-24)38-28-12-5-22(17-29(35)36)16-25(28)20-33-19-23-2-1-14-32-18-23/h1-12,14,16,18,33H,13,15,17,19-20H2,(H,34,37)(H,35,36).
What are the key properties of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid?
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid has a molecular weight of 530.02 g/mol, XLogP of 5.42, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 69088253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).