4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide

C23H18ClN3O5 — CID 16959499

IUPAC4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C23H18ClN3O5/c1-32-19-10-8-18(9-11-19)26-23(29)16-4-6-17(7-5-16)25-22(28)13-3-15-2-12-20(24)21(14-15)27(30)31/h2-14H,1H3,(H,25,28)(H,26,29)/b13-3+
InChIKeyKWRLHZAJRRRHDC-QLKAYGNNSA-N
MW451.87 g/mol
LogP5.16
Rot. Bonds7

About 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide

4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide (PubChem CID 16959499) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide
PubChem CID16959499
Molecular FormulaC23H18ClN3O5
Molecular Weight451.87 g/mol
Exact Mass451.09
IUPAC Name4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C23H18ClN3O5/c1-32-19-10-8-18(9-11-19)26-23(29)16-4-6-17(7-5-16)25-22(28)13-3-15-2-12-20(24)21(14-15)27(30)31/h2-14H,1H3,(H,25,28)(H,26,29)/b13-3+
InChIKeyKWRLHZAJRRRHDC-QLKAYGNNSA-N
XLogP5.16
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 2292791
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327717
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17235009
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-(4-chloro-3-nitrophenyl)-4-propan-2-yloxybenzamide
CID 3351520
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide (CID 16959499) is 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide?
The InChIKey is KWRLHZAJRRRHDC-QLKAYGNNSA-N. The full InChI is InChI=1S/C23H18ClN3O5/c1-32-19-10-8-18(9-11-19)26-23(29)16-4-6-17(7-5-16)25-22(28)13-3-15-2-12-20(24)21(14-15)27(30)31/h2-14H,1H3,(H,25,28)(H,26,29)/b13-3+.
What are the key properties of 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide?
4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide has a molecular weight of 451.87 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 16959499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).