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

C22H18ClNO4 — CID 28678387

IUPAC3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C(=O)O)ccc3C)o2)cc1Cl
InChIInChI=1S/C22H18ClNO4/c1-13-3-5-15(11-18(13)23)20-9-7-17(28-20)8-10-21(25)24-19-12-16(22(26)27)6-4-14(19)2/h3-12H,1-2H3,(H,24,25)(H,26,27)/b10-8+
InChIKeyCDVGQIXOGHOFTQ-CSKARUKUSA-N
MW395.84 g/mol
LogP5.57
Rot. Bonds5

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

3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid (PubChem CID 28678387) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is 3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
PubChem CID28678387
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C(=O)O)ccc3C)o2)cc1Cl
InChIInChI=1S/C22H18ClNO4/c1-13-3-5-15(11-18(13)23)20-9-7-17(28-20)8-10-21(25)24-19-12-16(22(26)27)6-4-14(19)2/h3-12H,1-2H3,(H,24,25)(H,26,27)/b10-8+
InChIKeyCDVGQIXOGHOFTQ-CSKARUKUSA-N
XLogP5.57
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.84
LogP ≤ 55.57
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-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
CID 28686356
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-iodo-2,5-dimethylphenyl)prop-2-enamide
CID 6303148
2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28678379
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 19631584
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 6303145
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-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
CID 6152527
(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)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid (CID 28678387) is 3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3cc(C(=O)O)ccc3C)o2)cc1Cl.
What is the InChIKey of 3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid?
The InChIKey is CDVGQIXOGHOFTQ-CSKARUKUSA-N. The full InChI is InChI=1S/C22H18ClNO4/c1-13-3-5-15(11-18(13)23)20-9-7-17(28-20)8-10-21(25)24-19-12-16(22(26)27)6-4-14(19)2/h3-12H,1-2H3,(H,24,25)(H,26,27)/b10-8+.
What are the key properties of 3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid?
3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid has a molecular weight of 395.84 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 28678387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).