methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate

C25H21N3O6 — CID 46497161

IUPACmethyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C25H21N3O6/c1-16-4-3-5-19(14-16)23(29)27-22(15-17-6-12-21(13-7-17)28(32)33)24(30)26-20-10-8-18(9-11-20)25(31)34-2/h3-15H,1-2H3,(H,26,30)(H,27,29)/b22-15-
InChIKeyGBXBPNRMAVPIRR-JCMHNJIXSA-N
MW459.46 g/mol
LogP4.10
Rot. Bonds7

About methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 46497161) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
PubChem CID46497161
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Namemethyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C25H21N3O6/c1-16-4-3-5-19(14-16)23(29)27-22(15-17-6-12-21(13-7-17)28(32)33)24(30)26-20-10-8-18(9-11-20)25(31)34-2/h3-15H,1-2H3,(H,26,30)(H,27,29)/b22-15-
InChIKeyGBXBPNRMAVPIRR-JCMHNJIXSA-N
XLogP4.10
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497162
N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497157
methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497448
N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497173
methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497036
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787738
N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 3797920
N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787720
N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1336158
4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496844
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate (CID 46497161) is methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is GBXBPNRMAVPIRR-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-16-4-3-5-19(14-16)23(29)27-22(15-17-6-12-21(13-7-17)28(32)33)24(30)26-20-10-8-18(9-11-20)25(31)34-2/h3-15H,1-2H3,(H,26,30)(H,27,29)/b22-15-.
What are the key properties of methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate?
methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 459.46 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 46497161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).