[4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C24H18ClN3O5 — CID 126228321

IUPAC[4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H18ClN3O5/c1-16-2-7-18(8-3-16)24(30)27-26-15-19-14-20(25)9-12-22(19)33-23(29)13-6-17-4-10-21(11-5-17)28(31)32/h2-15H,1H3,(H,27,30)/b13-6+,26-15+
InChIKeyBKPKBWIBXPTXFU-XQXQFYKFSA-N
MW463.88 g/mol
LogP4.94
Rot. Bonds7

About [4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126228321) has the molecular formula C24H18ClN3O5 and a molecular weight of 463.88 g/mol. Its IUPAC name is [4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID126228321
Molecular FormulaC24H18ClN3O5
Molecular Weight463.88 g/mol
Exact Mass463.09
IUPAC Name[4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H18ClN3O5/c1-16-2-7-18(8-3-16)24(30)27-26-15-19-14-20(25)9-12-22(19)33-23(29)13-6-17-4-10-21(11-5-17)28(31)32/h2-15H,1H3,(H,27,30)/b13-6+,26-15+
InChIKeyBKPKBWIBXPTXFU-XQXQFYKFSA-N
XLogP4.94
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 54.94
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-nitro-2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225321
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126230030
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
[4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126225272
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126233950
[2-[(E)-3-[2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126013446
[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126231895
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126230177
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126256356
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267751
[4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233463
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126228321) is [4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is Cc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is BKPKBWIBXPTXFU-XQXQFYKFSA-N. The full InChI is InChI=1S/C24H18ClN3O5/c1-16-2-7-18(8-3-16)24(30)27-26-15-19-14-20(25)9-12-22(19)33-23(29)13-6-17-4-10-21(11-5-17)28(31)32/h2-15H,1H3,(H,27,30)/b13-6+,26-15+.
What are the key properties of [4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 463.88 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126228321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).