2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid

C21H14Cl3NO4 — CID 28678379

IUPAC2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C(=O)O)c(Cl)cc3Cl)o2)cc1Cl
InChIInChI=1S/C21H14Cl3NO4/c1-11-2-3-12(8-15(11)22)19-6-4-13(29-19)5-7-20(26)25-18-9-14(21(27)28)16(23)10-17(18)24/h2-10H,1H3,(H,25,26)(H,27,28)/b7-5+
InChIKeyUYAGLZSRDNVQTA-FNORWQNLSA-N
MW450.71 g/mol
LogP6.57
Rot. Bonds5

About 2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid

2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 28678379) has the molecular formula C21H14Cl3NO4 and a molecular weight of 450.71 g/mol. Its IUPAC name is 2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
PubChem CID28678379
Molecular FormulaC21H14Cl3NO4
Molecular Weight450.71 g/mol
Exact Mass449.00
IUPAC Name2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C(=O)O)c(Cl)cc3Cl)o2)cc1Cl
InChIInChI=1S/C21H14Cl3NO4/c1-11-2-3-12(8-15(11)22)19-6-4-13(29-19)5-7-20(26)25-18-9-14(21(27)28)16(23)10-17(18)24/h2-10H,1H3,(H,25,26)(H,27,28)/b7-5+
InChIKeyUYAGLZSRDNVQTA-FNORWQNLSA-N
XLogP6.57
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 19631584
3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
CID 28678387
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 6303145
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide
CID 6303148
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3913972
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2-fluoro-4-iodophenyl)prop-2-enamide
CID 23098079
(E)-N-(4-bromo-2,6-dimethylphenyl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781754
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 19630743
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 19630742
(E)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 6050945
(E)-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 6159263
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
CID 6152527

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid (CID 28678379) is 2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C(=O)O)c(Cl)cc3Cl)o2)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is UYAGLZSRDNVQTA-FNORWQNLSA-N. The full InChI is InChI=1S/C21H14Cl3NO4/c1-11-2-3-12(8-15(11)22)19-6-4-13(29-19)5-7-20(26)25-18-9-14(21(27)28)16(23)10-17(18)24/h2-10H,1H3,(H,25,26)(H,27,28)/b7-5+.
What are the key properties of 2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid?
2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 450.71 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 28678379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).