[1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

C33H26N2O4 — CID 6034998

IUPAC[1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C33H26N2O4/c1-23-8-7-12-27(20-23)33(37)39-31-19-16-25-11-5-6-13-29(25)30(31)21-34-35-32(36)26-14-17-28(18-15-26)38-22-24-9-3-2-4-10-24/h2-21H,22H2,1H3,(H,35,36)/b34-21-
InChIKeySIUFWKFABLHZMI-ZXSNDDASSA-N
MW514.58 g/mol
LogP6.71
Rot. Bonds8

About [1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

[1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (PubChem CID 6034998) has the molecular formula C33H26N2O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is [1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
PubChem CID6034998
Molecular FormulaC33H26N2O4
Molecular Weight514.58 g/mol
Exact Mass514.19
IUPAC Name[1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C33H26N2O4/c1-23-8-7-12-27(20-23)33(37)39-31-19-16-25-11-5-6-13-29(25)30(31)21-34-35-32(36)26-14-17-28(18-15-26)38-22-24-9-3-2-4-10-24/h2-21H,22H2,1H3,(H,35,36)/b34-21-
InChIKeySIUFWKFABLHZMI-ZXSNDDASSA-N
XLogP6.71
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 4077336
[1-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 5237201
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3702241
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 3824985
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4558748
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
[1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 51061902
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4638352
[1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 45054712

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The IUPAC name of [1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (CID 6034998) is [1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.
What is the SMILES notation for [1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The canonical SMILES for [1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=O)c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of [1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The InChIKey is SIUFWKFABLHZMI-ZXSNDDASSA-N. The full InChI is InChI=1S/C33H26N2O4/c1-23-8-7-12-27(20-23)33(37)39-31-19-16-25-11-5-6-13-29(25)30(31)21-34-35-32(36)26-14-17-28(18-15-26)38-22-24-9-3-2-4-10-24/h2-21H,22H2,1H3,(H,35,36)/b34-21-.
What are the key properties of [1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
[1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate has a molecular weight of 514.58 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is sourced from PubChem (CID 6034998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).