N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide

C24H21N3O7 — CID 3795034

IUPACN-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H21N3O7/c1-33-21-13-16(19(27(31)32)14-22(21)34-2)12-18(26-23(29)15-8-4-3-5-9-15)24(30)25-17-10-6-7-11-20(17)28/h3-14,28H,1-2H3,(H,25,30)(H,26,29)
InChIKeyHINJIDSMKHFMDY-UHFFFAOYSA-N
MW463.45 g/mol
LogP3.73
Rot. Bonds8

About N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide

N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3795034) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3795034
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC NameN-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H21N3O7/c1-33-21-13-16(19(27(31)32)14-22(21)34-2)12-18(26-23(29)15-8-4-3-5-9-15)24(30)25-17-10-6-7-11-20(17)28/h3-14,28H,1-2H3,(H,25,30)(H,26,29)
InChIKeyHINJIDSMKHFMDY-UHFFFAOYSA-N
XLogP3.73
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 91969772
N-[3-(3-acetylanilino)-1-(4,5-dimethoxy-2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1355621
(Z)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 99910383
N-[(Z)-3-(2-hydroxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22303810
[(Z)-2-benzamido-3-(4-methoxy-3-nitroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 51062830
N-[(Z)-3-(2-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5443009
N-[1-(4-fluorophenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 4672413
2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 4925534
N-[1-[4-(dimethylamino)phenyl]-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840797
N-[(Z)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301649
3-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057436
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 3795034) is N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HINJIDSMKHFMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7/c1-33-21-13-16(19(27(31)32)14-22(21)34-2)12-18(26-23(29)15-8-4-3-5-9-15)24(30)25-17-10-6-7-11-20(17)28/h3-14,28H,1-2H3,(H,25,30)(H,26,29).
What are the key properties of N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 463.45 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3795034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).