4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid

C22H14Cl2N2O4 — CID 123975807

IUPAC4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid
SMILESN#Cc1cc(Cl)cc(Oc2cc(CNC(=O)c3ccc(C(=O)O)cc3)ccc2Cl)c1
InChIInChI=1S/C22H14Cl2N2O4/c23-17-7-14(11-25)8-18(10-17)30-20-9-13(1-6-19(20)24)12-26-21(27)15-2-4-16(5-3-15)22(28)29/h1-10H,12H2,(H,26,27)(H,28,29)
InChIKeyUAGULGHXIHERBD-UHFFFAOYSA-N
MW441.27 g/mol
LogP5.29
Rot. Bonds6

About 4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid

4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid (PubChem CID 123975807) has the molecular formula C22H14Cl2N2O4 and a molecular weight of 441.27 g/mol. Its IUPAC name is 4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid
PubChem CID123975807
Molecular FormulaC22H14Cl2N2O4
Molecular Weight441.27 g/mol
Exact Mass440.03
IUPAC Name4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid
SMILESN#Cc1cc(Cl)cc(Oc2cc(CNC(=O)c3ccc(C(=O)O)cc3)ccc2Cl)c1
InChIInChI=1S/C22H14Cl2N2O4/c23-17-7-14(11-25)8-18(10-17)30-20-9-13(1-6-19(20)24)12-26-21(27)15-2-4-16(5-3-15)22(28)29/h1-10H,12H2,(H,26,27)(H,28,29)
InChIKeyUAGULGHXIHERBD-UHFFFAOYSA-N
XLogP5.29
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methyl]-2,4-dimethoxybenzamide
CID 59451502
4-[2-[[4-chloro-3-(3-chloro-5-cyanophenyl)phenyl]methylamino]-2-oxoethyl]benzoic acid
CID 175264830
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]-N-(2-chlorophenyl)acetamide
CID 21079684
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87468943
methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate
CID 67480960
2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide
CID 68795047
4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
CID 17171911
4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid
CID 2976254
4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid
CID 3924196
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid
CID 134816230

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid?
The IUPAC name of 4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid (CID 123975807) is 4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid is N#Cc1cc(Cl)cc(Oc2cc(CNC(=O)c3ccc(C(=O)O)cc3)ccc2Cl)c1.
What is the InChIKey of 4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid?
The InChIKey is UAGULGHXIHERBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O4/c23-17-7-14(11-25)8-18(10-17)30-20-9-13(1-6-19(20)24)12-26-21(27)15-2-4-16(5-3-15)22(28)29/h1-10H,12H2,(H,26,27)(H,28,29).
What are the key properties of 4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid?
4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid has a molecular weight of 441.27 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 123975807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).