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

C21H16ClNO4 — CID 28686356

IUPAC3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C21H16ClNO4/c1-13-6-7-14(21(25)26)12-18(13)23-20(24)11-9-15-8-10-19(27-15)16-4-2-3-5-17(16)22/h2-12H,1H3,(H,23,24)(H,25,26)/b11-9+
InChIKeyZMTXAQFEAZQGSK-PKNBQFBNSA-N
MW381.82 g/mol
LogP5.26
Rot. Bonds5

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

3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid (PubChem CID 28686356) has the molecular formula C21H16ClNO4 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
PubChem CID28686356
Molecular FormulaC21H16ClNO4
Molecular Weight381.82 g/mol
Exact Mass381.08
IUPAC Name3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C21H16ClNO4/c1-13-6-7-14(21(25)26)12-18(13)23-20(24)11-9-15-8-10-19(27-15)16-4-2-3-5-17(16)22/h2-12H,1H3,(H,23,24)(H,25,26)/b11-9+
InChIKeyZMTXAQFEAZQGSK-PKNBQFBNSA-N
XLogP5.26
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.82
LogP ≤ 55.26
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-methoxybenzoic acid
CID 28686358
3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
CID 28678387
(E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 45051055
(E)-N-(4-amino-2-bromophenyl)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enamide
CID 100828747
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 6303145
N-[3-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylphenyl]furan-2-carboxamide
CID 17313609
3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686262
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-(4-iodo-2,5-dimethylphenyl)prop-2-enamide
CID 6303148
N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]benzamide
CID 17117580
N-(2,5-dichlorophenyl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3673672
2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28678379

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid (CID 28686356) is 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid?
The InChIKey is ZMTXAQFEAZQGSK-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H16ClNO4/c1-13-6-7-14(21(25)26)12-18(13)23-20(24)11-9-15-8-10-19(27-15)16-4-2-3-5-17(16)22/h2-12H,1H3,(H,23,24)(H,25,26)/b11-9+.
What are the key properties of 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid?
3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid has a molecular weight of 381.82 g/mol, XLogP of 5.26, 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-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 28686356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).