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

C21H16ClNO5 — CID 28686358

IUPAC3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C21H16ClNO5/c1-27-19-9-6-13(21(25)26)12-17(19)23-20(24)11-8-14-7-10-18(28-14)15-4-2-3-5-16(15)22/h2-12H,1H3,(H,23,24)(H,25,26)/b11-8+
InChIKeyVUSLQGKEIYYECV-DHZHZOJOSA-N
MW397.81 g/mol
LogP4.96
Rot. Bonds6

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

3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid (PubChem CID 28686358) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid
PubChem CID28686358
Molecular FormulaC21H16ClNO5
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Name3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C21H16ClNO5/c1-27-19-9-6-13(21(25)26)12-17(19)23-20(24)11-8-14-7-10-18(28-14)15-4-2-3-5-16(15)22/h2-12H,1H3,(H,23,24)(H,25,26)/b11-8+
InChIKeyVUSLQGKEIYYECV-DHZHZOJOSA-N
XLogP4.96
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-chlorophenyl)furan-2-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 45051055
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]prop-2-enamide
CID 4311631
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 19630742
3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-methylbenzoic acid
CID 28678387
(E)-N-(4-amino-2-bromophenyl)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enamide
CID 100828747
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 6247958
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 5014101
3-(but-2-enoylamino)-4-methoxybenzoic acid
CID 77004878
(E)-N-(2-methoxyphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244910
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4031686
3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686262

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid (CID 28686358) is 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid is COc1ccc(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-methoxybenzoic acid?
The InChIKey is VUSLQGKEIYYECV-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H16ClNO5/c1-27-19-9-6-13(21(25)26)12-17(19)23-20(24)11-8-14-7-10-18(28-14)15-4-2-3-5-16(15)22/h2-12H,1H3,(H,23,24)(H,25,26)/b11-8+.
What are the key properties of 3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid?
3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid has a molecular weight of 397.81 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-methoxybenzoic acid is sourced from PubChem (CID 28686358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).