4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide

C28H22Cl2N2O3 — CID 6525173

IUPAC4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide
SMILESCC(NC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C28H22Cl2N2O3/c1-18(19-5-3-2-4-6-19)31-28(34)25(32-27(33)21-9-13-23(30)14-10-21)17-24-15-16-26(35-24)20-7-11-22(29)12-8-20/h2-18H,1H3,(H,31,34)(H,32,33)/b25-17-
InChIKeyQBTVOIBJZWZRSW-UQQQWYQISA-N
MW505.40 g/mol
LogP6.90
Rot. Bonds7

About 4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide

4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide (PubChem CID 6525173) has the molecular formula C28H22Cl2N2O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide
PubChem CID6525173
Molecular FormulaC28H22Cl2N2O3
Molecular Weight505.40 g/mol
Exact Mass504.10
IUPAC Name4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide
SMILESCC(NC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C28H22Cl2N2O3/c1-18(19-5-3-2-4-6-19)31-28(34)25(32-27(33)21-9-13-23(30)14-10-21)17-24-15-16-26(35-24)20-7-11-22(29)12-8-20/h2-18H,1H3,(H,31,34)(H,32,33)/b25-17-
InChIKeyQBTVOIBJZWZRSW-UQQQWYQISA-N
XLogP6.90
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 56.90
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

N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 2873775
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126229124
N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131892
N-[(E)-1-(furan-2-yl)-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-en-2-yl]-4-methoxybenzamide
CID 7378501
N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3869883
N-[(Z)-1-(furan-2-yl)-3-[1-(4-methylphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 133210525
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]benzoic acid
CID 51667245
(Z)-2-[(4-acetamidobenzoyl)amino]-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 10362945
N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3477617
N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 100586118
N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4307782
N-[3-(2-methylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3841509

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide (CID 6525173) is 4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide is CC(NC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is QBTVOIBJZWZRSW-UQQQWYQISA-N. The full InChI is InChI=1S/C28H22Cl2N2O3/c1-18(19-5-3-2-4-6-19)31-28(34)25(32-27(33)21-9-13-23(30)14-10-21)17-24-15-16-26(35-24)20-7-11-22(29)12-8-20/h2-18H,1H3,(H,31,34)(H,32,33)/b25-17-.
What are the key properties of 4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide?
4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 505.40 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-1-[5-(4-chlorophenyl)furan-2-yl]-3-oxo-3-(1-phenylethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 6525173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).