4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C27H26N4O7 — CID 46497449

IUPAC4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H26N4O7/c1-27(2,3)19-9-7-18(8-10-19)25(32)29-23(15-17-5-11-20(12-6-17)30(34)35)26(33)28-22-14-13-21(31(36)37)16-24(22)38-4/h5-16H,1-4H3,(H,28,33)(H,29,32)/b23-15-
InChIKeyZKHOBVXCHOVCHW-HAHDFKILSA-N
MW518.53 g/mol
LogP5.22
Rot. Bonds8

About 4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46497449) has the molecular formula C27H26N4O7 and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID46497449
Molecular FormulaC27H26N4O7
Molecular Weight518.53 g/mol
Exact Mass518.18
IUPAC Name4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H26N4O7/c1-27(2,3)19-9-7-18(8-10-19)25(32)29-23(15-17-5-11-20(12-6-17)30(34)35)26(33)28-22-14-13-21(31(36)37)16-24(22)38-4/h5-16H,1-4H3,(H,28,33)(H,29,32)/b23-15-
InChIKeyZKHOBVXCHOVCHW-HAHDFKILSA-N
XLogP5.22
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497448
N-(4-tert-butylphenyl)-N'-(2-methoxy-4-nitrophenyl)oxamide
CID 108513014
5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497332
5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497253
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814866
N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 1328040
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
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
3-(4-tert-butylphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1291349
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297
N-[(Z)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188544

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 46497449) is 4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc([N+](=O)[O-])ccc1NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ZKHOBVXCHOVCHW-HAHDFKILSA-N. The full InChI is InChI=1S/C27H26N4O7/c1-27(2,3)19-9-7-18(8-10-19)25(32)29-23(15-17-5-11-20(12-6-17)30(34)35)26(33)28-22-14-13-21(31(36)37)16-24(22)38-4/h5-16H,1-4H3,(H,28,33)(H,29,32)/b23-15-.
What are the key properties of 4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 518.53 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46497449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).