[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate

C27H21ClN2O4 — CID 5170309

IUPAC[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
SMILESCCOc1cc(C=NNC(=O)c2ccccc2Cl)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C27H21ClN2O4/c1-2-33-25-16-18(17-29-30-26(31)22-11-5-6-13-23(22)28)14-15-24(25)34-27(32)21-12-7-9-19-8-3-4-10-20(19)21/h3-17H,2H2,1H3,(H,30,31)
InChIKeyJILISCGOFJGFOD-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.88
Rot. Bonds7

About [4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate

[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate (PubChem CID 5170309) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is [4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
PubChem CID5170309
Molecular FormulaC27H21ClN2O4
Molecular Weight472.93 g/mol
Exact Mass472.12
IUPAC Name[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
SMILESCCOc1cc(C=NNC(=O)c2ccccc2Cl)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C27H21ClN2O4/c1-2-33-25-16-18(17-29-30-26(31)22-11-5-6-13-23(22)28)14-15-24(25)34-27(32)21-12-7-9-19-8-3-4-10-20(19)21/h3-17H,2H2,1H3,(H,30,31)
InChIKeyJILISCGOFJGFOD-UHFFFAOYSA-N
XLogP5.88
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.88
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

[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 3513303
[2-ethoxy-4-[(Z)-[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6159384
[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3779097
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 41145133
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-propoxybenzoate
CID 3725894
[2-ethoxy-4-[(E)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 51060422
[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 1128804
[2-ethoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5445776
[2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4651543
[2-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6872498
[4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6109352

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate (CID 5170309) is [4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate is CCOc1cc(C=NNC(=O)c2ccccc2Cl)ccc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of [4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate?
The InChIKey is JILISCGOFJGFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c1-2-33-25-16-18(17-29-30-26(31)22-11-5-6-13-23(22)28)14-15-24(25)34-27(32)21-12-7-9-19-8-3-4-10-20(19)21/h3-17H,2H2,1H3,(H,30,31).
What are the key properties of [4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate?
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate has a molecular weight of 472.93 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 5170309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).