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

C24H19ClN4O8 — CID 46497332

IUPAC5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C24H19ClN4O8/c1-36-21-9-6-15(25)12-18(21)23(30)27-20(11-14-4-3-5-16(10-14)28(32)33)24(31)26-19-8-7-17(29(34)35)13-22(19)37-2/h3-13H,1-2H3,(H,26,31)(H,27,30)/b20-11-
InChIKeyDZMARQAPCLMMOD-JAIQZWGSSA-N
MW526.89 g/mol
LogP4.58
Rot. Bonds9

About 5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46497332) has the molecular formula C24H19ClN4O8 and a molecular weight of 526.89 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID46497332
Molecular FormulaC24H19ClN4O8
Molecular Weight526.89 g/mol
Exact Mass526.09
IUPAC Name5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C24H19ClN4O8/c1-36-21-9-6-15(25)12-18(21)23(30)27-20(11-14-4-3-5-16(10-14)28(32)33)24(31)26-19-8-7-17(29(34)35)13-22(19)37-2/h3-13H,1-2H3,(H,26,31)(H,27,30)/b20-11-
InChIKeyDZMARQAPCLMMOD-JAIQZWGSSA-N
XLogP4.58
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.89
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497337
5-chloro-N-[(Z)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497339
5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 98442447
3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 46497435
5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497400
(Z)-2-acetamido-N-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17285820
2-chloro-N-[(Z)-3-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide
CID 46497221
2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide
CID 46497297
N-[3-(ethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 3754014
methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497401
2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 46496985
5-bromo-N-[(Z)-3-(4-bromo-3-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497420

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 46497332) is 5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc([N+](=O)[O-])ccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of 5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is DZMARQAPCLMMOD-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H19ClN4O8/c1-36-21-9-6-15(25)12-18(21)23(30)27-20(11-14-4-3-5-16(10-14)28(32)33)24(31)26-19-8-7-17(29(34)35)13-22(19)37-2/h3-13H,1-2H3,(H,26,31)(H,27,30)/b20-11-.
What are the key properties of 5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 526.89 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46497332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).