4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid

C17H12Cl2N2O4 — CID 88838472

IUPAC4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid
SMILESO=C(O)CC(=O)C/N=N/c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H12Cl2N2O4/c18-10-5-6-15(21-20-9-11(22)8-16(23)24)13(7-10)17(25)12-3-1-2-4-14(12)19/h1-7H,8-9H2,(H,23,24)/b21-20+
InChIKeyOFPGMGHBYIRHQP-QZQOTICOSA-N
MW379.20 g/mol
LogP4.35
Rot. Bonds7

About 4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid

4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid (PubChem CID 88838472) has the molecular formula C17H12Cl2N2O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is 4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid
PubChem CID88838472
Molecular FormulaC17H12Cl2N2O4
Molecular Weight379.20 g/mol
Exact Mass378.02
IUPAC Name4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid
SMILESO=C(O)CC(=O)C/N=N/c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H12Cl2N2O4/c18-10-5-6-15(21-20-9-11(22)8-16(23)24)13(7-10)17(25)12-3-1-2-4-14(12)19/h1-7H,8-9H2,(H,23,24)/b21-20+
InChIKeyOFPGMGHBYIRHQP-QZQOTICOSA-N
XLogP4.35
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone
CID 169352086
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;hydrochloride
CID 23355179
(2-chlorophenyl)-(5-chloro-2-sulfanylphenyl)methanone
CID 139700416
[5-chloro-2-[(4-chlorophenyl)diazenyl]phenyl]-phenylmethanone
CID 102337066
3-(benzenesulfonyl)-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]propanamide
CID 41235092
2,4-dichloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]benzamide
CID 4029873
methyl N-(2-benzoyl-4-chlorophenyl)benzenecarboximidate
CID 139227476
2-amino-N-[2-[4-chloro-2-(2-chlorobenzoyl)anilino]-2-oxoethyl]acetamide
CID 21153465
(2,5-dichlorophenyl)-naphthalen-1-ylmethanone
CID 43167267
4-chloro-2-(2-chlorobenzoyl)benzenediazonium tetrafluoroborate
CID 175554622
(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
CID 5200219

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid?
The IUPAC name of 4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid (CID 88838472) is 4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid.
What is the SMILES notation for 4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid?
The canonical SMILES for 4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid is O=C(O)CC(=O)C/N=N/c1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of 4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid?
The InChIKey is OFPGMGHBYIRHQP-QZQOTICOSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4/c18-10-5-6-15(21-20-9-11(22)8-16(23)24)13(7-10)17(25)12-3-1-2-4-14(12)19/h1-7H,8-9H2,(H,23,24)/b21-20+.
What are the key properties of 4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid?
4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid has a molecular weight of 379.20 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]diazenyl]-3-oxobutanoic acid is sourced from PubChem (CID 88838472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).