[2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate

C31H23ClN2O5 — CID 3864281

IUPAC[2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2C=CC(=O)Oc2ccccc2C=NNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C31H23ClN2O5/c1-21-7-6-10-24(19-21)31(37)39-27-11-4-2-8-22(27)15-18-29(35)38-28-12-5-3-9-25(28)20-33-34-30(36)23-13-16-26(32)17-14-23/h2-20H,1H3,(H,34,36)
InChIKeyFZZRLCLMBMYSTN-UHFFFAOYSA-N
MW538.99 g/mol
LogP6.25
Rot. Bonds8

About [2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate

[2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate (PubChem CID 3864281) has the molecular formula C31H23ClN2O5 and a molecular weight of 538.99 g/mol. Its IUPAC name is [2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
PubChem CID3864281
Molecular FormulaC31H23ClN2O5
Molecular Weight538.99 g/mol
Exact Mass538.13
IUPAC Name[2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2C=CC(=O)Oc2ccccc2C=NNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C31H23ClN2O5/c1-21-7-6-10-24(19-21)31(37)39-27-11-4-2-8-22(27)15-18-29(35)38-28-12-5-3-9-25(28)20-33-34-30(36)23-13-16-26(32)17-14-23/h2-20H,1H3,(H,34,36)
InChIKeyFZZRLCLMBMYSTN-UHFFFAOYSA-N
XLogP6.25
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 56.25
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-3-[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126012949
[2-[(E)-3-[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126021266
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558
[2-[(E)-3-[2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 126013446
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[2-[(E)-3-[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126012969
[2-[(Z)-[[2-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003145
[3-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4175696
[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4204309
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232415
[2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126233219
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6871630

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate (CID 3864281) is [2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccccc2C=CC(=O)Oc2ccccc2C=NNC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate?
The InChIKey is FZZRLCLMBMYSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN2O5/c1-21-7-6-10-24(19-21)31(37)39-27-11-4-2-8-22(27)15-18-29(35)38-28-12-5-3-9-25(28)20-33-34-30(36)23-13-16-26(32)17-14-23/h2-20H,1H3,(H,34,36).
What are the key properties of [2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate?
[2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate has a molecular weight of 538.99 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 3864281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).