2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid

C26H23Cl2NO4 — CID 68634431

IUPAC2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1cccc(-c2ccc(OC)c(CNC(=O)c3ccc(Cl)cc3Cl)c2)c1)C(=O)O
InChIInChI=1S/C26H23Cl2NO4/c1-3-17(26(31)32)11-16-5-4-6-18(12-16)19-7-10-24(33-2)20(13-19)15-29-25(30)22-9-8-21(27)14-23(22)28/h4-14H,3,15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyZBMQMESJCFEANT-UHFFFAOYSA-N
MW484.38 g/mol
LogP6.48
Rot. Bonds8

About 2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid

2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid (PubChem CID 68634431) has the molecular formula C26H23Cl2NO4 and a molecular weight of 484.38 g/mol. Its IUPAC name is 2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid
PubChem CID68634431
Molecular FormulaC26H23Cl2NO4
Molecular Weight484.38 g/mol
Exact Mass483.10
IUPAC Name2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1cccc(-c2ccc(OC)c(CNC(=O)c3ccc(Cl)cc3Cl)c2)c1)C(=O)O
InChIInChI=1S/C26H23Cl2NO4/c1-3-17(26(31)32)11-16-5-4-6-18(12-16)19-7-10-24(33-2)20(13-19)15-29-25(30)22-9-8-21(27)14-23(22)28/h4-14H,3,15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyZBMQMESJCFEANT-UHFFFAOYSA-N
XLogP6.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 59219280
2-chloro-5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]benzoic acid
CID 59219274
2,4-dichloro-N-[[5-(3-formylphenyl)-2-propan-2-yloxyphenyl]methyl]benzamide
CID 89092727
(2E)-2-[[3-[4-methoxy-3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]phenyl]methylidene]butanoic acid
CID 68633989
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219006
2,4-dichloro-N-[[5-(2-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092609
2,4-dichloro-N-[[5-(2-fluoro-3-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092722
2,4-dichloro-N-[[5-(5-formylfuran-2-yl)-2-methoxyphenyl]methyl]benzamide
CID 89092764
5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
CID 59219194
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide
CID 89092645
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propan-2-yloxybenzamide
CID 89092679

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid (CID 68634431) is 2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid is CCC(=Cc1cccc(-c2ccc(OC)c(CNC(=O)c3ccc(Cl)cc3Cl)c2)c1)C(=O)O.
What is the InChIKey of 2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid?
The InChIKey is ZBMQMESJCFEANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO4/c1-3-17(26(31)32)11-16-5-4-6-18(12-16)19-7-10-24(33-2)20(13-19)15-29-25(30)22-9-8-21(27)14-23(22)28/h4-14H,3,15H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid?
2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid has a molecular weight of 484.38 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 68634431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).