3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate

C21H14ClN2O5- — CID 7454963

IUPAC3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate
SMILESO=C(Nc1cccc(C(=O)[O-])c1)/C(=C\c1ccccc1Cl)NC(=O)c1ccco1
InChIInChI=1S/C21H15ClN2O5/c22-16-8-2-1-5-13(16)12-17(24-20(26)18-9-4-10-29-18)19(25)23-15-7-3-6-14(11-15)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)/p-1/b17-12+
InChIKeyJODPLYLPLZKLQX-SFQUDFHCSA-M
MW409.81 g/mol
LogP2.71
Rot. Bonds6

About 3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate

3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate (PubChem CID 7454963) has the molecular formula C21H14ClN2O5- and a molecular weight of 409.81 g/mol. Its IUPAC name is 3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate
PubChem CID7454963
Molecular FormulaC21H14ClN2O5-
Molecular Weight409.81 g/mol
Exact Mass409.06
IUPAC Name3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate
SMILESO=C(Nc1cccc(C(=O)[O-])c1)/C(=C\c1ccccc1Cl)NC(=O)c1ccco1
InChIInChI=1S/C21H15ClN2O5/c22-16-8-2-1-5-13(16)12-17(24-20(26)18-9-4-10-29-18)19(25)23-15-7-3-6-14(11-15)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)/p-1/b17-12+
InChIKeyJODPLYLPLZKLQX-SFQUDFHCSA-M
XLogP2.71
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2945780
methyl 3-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]benzoate
CID 1371882
(E)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoate
CID 2203117
N-[(E)-3-anilino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442602
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 4585499
N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5441805
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(E)-3-(3-benzylsulfanylanilino)-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300314
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 2269702
N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1223290
N-[3-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 55822141
N-[(E)-1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5331919

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate?
The IUPAC name of 3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate (CID 7454963) is 3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate?
The canonical SMILES for 3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate is O=C(Nc1cccc(C(=O)[O-])c1)/C(=C\c1ccccc1Cl)NC(=O)c1ccco1.
What is the InChIKey of 3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate?
The InChIKey is JODPLYLPLZKLQX-SFQUDFHCSA-M. The full InChI is InChI=1S/C21H15ClN2O5/c22-16-8-2-1-5-13(16)12-17(24-20(26)18-9-4-10-29-18)19(25)23-15-7-3-6-14(11-15)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)/p-1/b17-12+.
What are the key properties of 3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate?
3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate has a molecular weight of 409.81 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 7454963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).