2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid

C22H15Cl2N3O4 — CID 143840471

IUPAC2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NC(=O)c3nc4ccc(Cl)cc4[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C22H15Cl2N3O4/c23-13-2-7-17-18(11-13)27-21(26-17)22(30)25-14-3-5-15(6-4-14)31-19-8-1-12(9-16(19)24)10-20(28)29/h1-9,11H,10H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyWDWWTDBJHDUQAZ-UHFFFAOYSA-N
MW456.29 g/mol
LogP5.54
Rot. Bonds6

About 2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid

2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid (PubChem CID 143840471) has the molecular formula C22H15Cl2N3O4 and a molecular weight of 456.29 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid
PubChem CID143840471
Molecular FormulaC22H15Cl2N3O4
Molecular Weight456.29 g/mol
Exact Mass455.04
IUPAC Name2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NC(=O)c3nc4ccc(Cl)cc4[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C22H15Cl2N3O4/c23-13-2-7-17-18(11-13)27-21(26-17)22(30)25-14-3-5-15(6-4-14)31-19-8-1-12(9-16(19)24)10-20(28)29/h1-9,11H,10H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyWDWWTDBJHDUQAZ-UHFFFAOYSA-N
XLogP5.54
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.29
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid with MolForge

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Related Compounds

ethyl 2-[3-chloro-4-[4-[(6-methoxy-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetate
CID 70984920
6-chloro-N-(4-pyridin-3-yloxyphenyl)-1H-benzimidazole-2-carboxamide
CID 68706033
2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid
CID 70985116
2-[3-chloro-4-[4-[(5-fluoro-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetic acid
CID 70984965
ethyl 2-[3-chloro-4-[4-(6,7-dihydro-1H-benzimidazole-2-carbonylamino)phenoxy]phenyl]acetate
CID 143840537
ethyl 2-[3-chloro-4-[4-[(5-hydroxy-1H-indole-2-carbonyl)amino]phenoxy]phenyl]acetate
CID 143840555
2-[3-chloro-4-[4-[(4-phenylpiperidine-1-carbonyl)amino]phenoxy]phenyl]acetic acid
CID 70984942
2-[4-[4-[(3-chlorobenzoyl)amino]phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
CID 59403222
6-chloro-N-(1,2-oxazol-3-yl)-1H-benzimidazole-2-carboxamide
CID 56859530
2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid
CID 24822361
2-[3-chloro-4-[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenoxy]phenyl]acetic acid
CID 70984943
(Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
CID 25251032

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid (CID 143840471) is 2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(NC(=O)c3nc4ccc(Cl)cc4[nH]3)cc2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid?
The InChIKey is WDWWTDBJHDUQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O4/c23-13-2-7-17-18(11-13)27-21(26-17)22(30)25-14-3-5-15(6-4-14)31-19-8-1-12(9-16(19)24)10-20(28)29/h1-9,11H,10H2,(H,25,30)(H,26,27)(H,28,29).
What are the key properties of 2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid?
2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid has a molecular weight of 456.29 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 143840471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).