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

C28H21ClN2O4 — CID 3857540

IUPAC[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESC=CCOc1ccc(C(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C28H21ClN2O4/c1-2-17-34-23-14-9-20(10-15-23)27(32)31-30-18-25-24-6-4-3-5-19(24)11-16-26(25)35-28(33)21-7-12-22(29)13-8-21/h2-16,18H,1,17H2,(H,31,32)
InChIKeyIAQGXZQKSFXRHX-UHFFFAOYSA-N
MW484.94 g/mol
LogP6.04
Rot. Bonds8

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

[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (PubChem CID 3857540) has the molecular formula C28H21ClN2O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
PubChem CID3857540
Molecular FormulaC28H21ClN2O4
Molecular Weight484.94 g/mol
Exact Mass484.12
IUPAC Name[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESC=CCOc1ccc(C(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C28H21ClN2O4/c1-2-17-34-23-14-9-20(10-15-23)27(32)31-30-18-25-24-6-4-3-5-19(24)11-16-26(25)35-28(33)21-7-12-22(29)13-8-21/h2-16,18H,1,17H2,(H,31,32)
InChIKeyIAQGXZQKSFXRHX-UHFFFAOYSA-N
XLogP6.04
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 56.04
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-methylbenzoate
CID 4558748
[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 45054760
[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-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3861731
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368
[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6091808
[1-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4063401
[1-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3858910
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3557249
[1-[(Z)-(phenylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6031687

Frequently Asked Questions

What is the IUPAC name of [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (CID 3857540) is [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is C=CCOc1ccc(C(=O)NN=Cc2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc23)cc1.
What is the InChIKey of [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The InChIKey is IAQGXZQKSFXRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O4/c1-2-17-34-23-14-9-20(10-15-23)27(32)31-30-18-25-24-6-4-3-5-19(24)11-16-26(25)35-28(33)21-7-12-22(29)13-8-21/h2-16,18H,1,17H2,(H,31,32).
What are the key properties of [1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate has a molecular weight of 484.94 g/mol, XLogP of 6.04, 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-chlorobenzoate is sourced from PubChem (CID 3857540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).