N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide

C19H16ClN3O4 — CID 7024748

IUPACN-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide
SMILESC=CCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16ClN3O4/c1-2-11-21-19(25)17(12-13-3-7-15(20)8-4-13)22-18(24)14-5-9-16(10-6-14)23(26)27/h2-10,12H,1,11H2,(H,21,25)(H,22,24)/b17-12-
InChIKeyGEWDIHZPMUIIFZ-ATVHPVEESA-N
MW385.81 g/mol
LogP3.32
Rot. Bonds7

About N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 7024748) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide
PubChem CID7024748
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC NameN-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide
SMILESC=CCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16ClN3O4/c1-2-11-21-19(25)17(12-13-3-7-15(20)8-4-13)22-18(24)14-5-9-16(10-6-14)23(26)27/h2-10,12H,1,11H2,(H,21,25)(H,22,24)/b17-12-
InChIKeyGEWDIHZPMUIIFZ-ATVHPVEESA-N
XLogP3.32
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

N-[1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104315
[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate
CID 2885223
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
3-bromo-N-[1-(3-nitrophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 2920718
N-[3-[3-(dimethylamino)propylamino]-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 3126647
N-[(E)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 124657321
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057687
N-[(Z)-3-[3-(dimethylamino)propylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 2145911
3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 7290554
N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 3093528
2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid
CID 5058157
N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1091225

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide (CID 7024748) is N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide is C=CCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is GEWDIHZPMUIIFZ-ATVHPVEESA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-2-11-21-19(25)17(12-13-3-7-15(20)8-4-13)22-18(24)14-5-9-16(10-6-14)23(26)27/h2-10,12H,1,11H2,(H,21,25)(H,22,24)/b17-12-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide?
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 385.81 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 7024748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).