[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate

C33H25ClN2O4 — CID 45055239

IUPAC[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12
InChIInChI=1S/C33H25ClN2O4/c1-22(39-26-18-15-24(16-19-26)23-9-3-2-4-10-23)32(37)36-35-21-29-27-12-6-5-11-25(27)17-20-31(29)40-33(38)28-13-7-8-14-30(28)34/h2-22H,1H3,(H,36,37)/b35-21+
InChIKeyMILRJIVPGATFQE-XICOUIIWSA-N
MW549.03 g/mol
LogP7.30
Rot. Bonds8

About [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate

[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate (PubChem CID 45055239) has the molecular formula C33H25ClN2O4 and a molecular weight of 549.03 g/mol. Its IUPAC name is [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
PubChem CID45055239
Molecular FormulaC33H25ClN2O4
Molecular Weight549.03 g/mol
Exact Mass548.15
IUPAC Name[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12
InChIInChI=1S/C33H25ClN2O4/c1-22(39-26-18-15-24(16-19-26)23-9-3-2-4-10-23)32(37)36-35-21-29-27-12-6-5-11-25(27)17-20-31(29)40-33(38)28-13-7-8-14-30(28)34/h2-22H,1H3,(H,36,37)/b35-21+
InChIKeyMILRJIVPGATFQE-XICOUIIWSA-N
XLogP7.30
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 57.30
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-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 51060167
[1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3636885
[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4691929
[1-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4152788
[1-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6164462
[1-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6014791
[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 51060286
[1-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6305314
[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 4077336
[1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3557249
[1-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6161143
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3574672

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The IUPAC name of [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate (CID 45055239) is [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate.
What is the SMILES notation for [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The canonical SMILES for [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate is CC(Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12.
What is the InChIKey of [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The InChIKey is MILRJIVPGATFQE-XICOUIIWSA-N. The full InChI is InChI=1S/C33H25ClN2O4/c1-22(39-26-18-15-24(16-19-26)23-9-3-2-4-10-23)32(37)36-35-21-29-27-12-6-5-11-25(27)17-20-31(29)40-33(38)28-13-7-8-14-30(28)34/h2-22H,1H3,(H,36,37)/b35-21+.
What are the key properties of [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate has a molecular weight of 549.03 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate is sourced from PubChem (CID 45055239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).