N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C24H19ClN4O5 — CID 46496702

IUPACN-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C24H19ClN4O5/c1-34-20-10-7-16(8-11-20)13-22(27-23(30)17-5-3-2-4-6-17)24(31)28-26-15-18-14-19(29(32)33)9-12-21(18)25/h2-15H,1H3,(H,27,30)(H,28,31)/b22-13+,26-15+
InChIKeyPZTARXGYCNMGSH-FRHHRHFASA-N
MW478.89 g/mol
LogP4.18
Rot. Bonds8

About N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46496702) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID46496702
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC NameN-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C24H19ClN4O5/c1-34-20-10-7-16(8-11-20)13-22(27-23(30)17-5-3-2-4-6-17)24(31)28-26-15-18-14-19(29(32)33)9-12-21(18)25/h2-15H,1H3,(H,27,30)(H,28,31)/b22-13+,26-15+
InChIKeyPZTARXGYCNMGSH-FRHHRHFASA-N
XLogP4.18
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-3-[(2Z)-2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 92847413
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 136828758
N-[(E)-3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 136897276
N-[(E)-3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137231629
N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
N-[3-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2857122
N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852210
N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 171978576
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218
N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207080
N-[(Z)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207079
N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 129439037

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 46496702) is N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is PZTARXGYCNMGSH-FRHHRHFASA-N. The full InChI is InChI=1S/C24H19ClN4O5/c1-34-20-10-7-16(8-11-20)13-22(27-23(30)17-5-3-2-4-6-17)24(31)28-26-15-18-14-19(29(32)33)9-12-21(18)25/h2-15H,1H3,(H,27,30)(H,28,31)/b22-13+,26-15+.
What are the key properties of N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 478.89 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46496702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).