2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid

C27H24ClNO4S — CID 71129366

IUPAC2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(C2CC=CS2)c1
InChIInChI=1S/C27H24ClNO4S/c28-21-8-3-18(4-9-21)13-14-29-27(32)20-6-10-22(11-7-20)33-24-12-5-19(17-26(30)31)16-23(24)25-2-1-15-34-25/h1,3-12,15-16,25H,2,13-14,17H2,(H,29,32)(H,30,31)
InChIKeyNPESNKAXIAFFNE-UHFFFAOYSA-N
MW494.01 g/mol
LogP6.42
Rot. Bonds9

About 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid

2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid (PubChem CID 71129366) has the molecular formula C27H24ClNO4S and a molecular weight of 494.01 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid
PubChem CID71129366
Molecular FormulaC27H24ClNO4S
Molecular Weight494.01 g/mol
Exact Mass493.11
IUPAC Name2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(C2CC=CS2)c1
InChIInChI=1S/C27H24ClNO4S/c28-21-8-3-18(4-9-21)13-14-29-27(32)20-6-10-22(11-7-20)33-24-12-5-19(17-26(30)31)16-23(24)25-2-1-15-34-25/h1,3-12,15-16,25H,2,13-14,17H2,(H,29,32)(H,30,31)
InChIKeyNPESNKAXIAFFNE-UHFFFAOYSA-N
XLogP6.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.01
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid
CID 69088253
2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
CID 59403193
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
butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate
CID 86669063
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid
CID 59403165
[2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid
CID 157170768
N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 27646459
tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate
CID 69321552
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid
CID 68745701
2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid
CID 146993998
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid (CID 71129366) is 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(C2CC=CS2)c1.
What is the InChIKey of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid?
The InChIKey is NPESNKAXIAFFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4S/c28-21-8-3-18(4-9-21)13-14-29-27(32)20-6-10-22(11-7-20)33-24-12-5-19(17-26(30)31)16-23(24)25-2-1-15-34-25/h1,3-12,15-16,25H,2,13-14,17H2,(H,29,32)(H,30,31).
What are the key properties of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid?
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid has a molecular weight of 494.01 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid is sourced from PubChem (CID 71129366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).