[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate

C29H24N2O4 — CID 4558748

IUPAC[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
SMILESC=CCOc1ccc(C(=O)NN=Cc2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C29H24N2O4/c1-3-18-34-24-15-12-22(13-16-24)28(32)31-30-19-26-25-7-5-4-6-21(25)14-17-27(26)35-29(33)23-10-8-20(2)9-11-23/h3-17,19H,1,18H2,2H3,(H,31,32)
InChIKeyCBAITCCPDRJKDI-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.70
Rot. Bonds8

About [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate

[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate (PubChem CID 4558748) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
PubChem CID4558748
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Name[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
SMILESC=CCOc1ccc(C(=O)NN=Cc2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C29H24N2O4/c1-3-18-34-24-15-12-22(13-16-24)28(32)31-30-19-26-25-7-5-4-6-21(25)14-17-27(26)35-29(33)23-10-8-20(2)9-11-23/h3-17,19H,1,18H2,2H3,(H,31,32)
InChIKeyCBAITCCPDRJKDI-UHFFFAOYSA-N
XLogP5.70
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3857540
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3702241
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3420527
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6034998
[1-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4063401
[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6287750
[1-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3684218
[1-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 5237201

Frequently Asked Questions

What is the IUPAC name of [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The IUPAC name of [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate (CID 4558748) is [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate.
What is the SMILES notation for [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The canonical SMILES for [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate is C=CCOc1ccc(C(=O)NN=Cc2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1.
What is the InChIKey of [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The InChIKey is CBAITCCPDRJKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4/c1-3-18-34-24-15-12-22(13-16-24)28(32)31-30-19-26-25-7-5-4-6-21(25)14-17-27(26)35-29(33)23-10-8-20(2)9-11-23/h3-17,19H,1,18H2,2H3,(H,31,32).
What are the key properties of [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate has a molecular weight of 464.52 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate is sourced from PubChem (CID 4558748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).