[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

C35H30N2O5 — CID 4077336

IUPAC[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(C)Oc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C35H30N2O5/c1-24-9-8-13-28(21-24)35(39)42-33-20-15-27-12-6-7-14-31(27)32(33)22-36-37-34(38)25(2)41-30-18-16-29(17-19-30)40-23-26-10-4-3-5-11-26/h3-22,25H,23H2,1-2H3,(H,37,38)
InChIKeyQPTOATDTTBXXBO-UHFFFAOYSA-N
MW558.63 g/mol
LogP6.86
Rot. Bonds10

About [1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (PubChem CID 4077336) has the molecular formula C35H30N2O5 and a molecular weight of 558.63 g/mol. Its IUPAC name is [1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
PubChem CID4077336
Molecular FormulaC35H30N2O5
Molecular Weight558.63 g/mol
Exact Mass558.22
IUPAC Name[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(C)Oc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C35H30N2O5/c1-24-9-8-13-28(21-24)35(39)42-33-20-15-27-12-6-7-14-31(27)32(33)22-36-37-34(38)25(2)41-30-18-16-29(17-19-30)40-23-26-10-4-3-5-11-26/h3-22,25H,23H2,1-2H3,(H,37,38)
InChIKeyQPTOATDTTBXXBO-UHFFFAOYSA-N
XLogP6.86
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6034998
[1-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4152788
[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4691929
[1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 45054712
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3702241
[1-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 5237201
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[1-[(E)-(2-naphthalen-1-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 51060348
[4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] benzoate
CID 4048506
[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 45055239
[1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6034977
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4638352

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The IUPAC name of [1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (CID 4077336) is [1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.
What is the SMILES notation for [1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The canonical SMILES for [1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(C)Oc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of [1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The InChIKey is QPTOATDTTBXXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O5/c1-24-9-8-13-28(21-24)35(39)42-33-20-15-27-12-6-7-14-31(27)32(33)22-36-37-34(38)25(2)41-30-18-16-29(17-19-30)40-23-26-10-4-3-5-11-26/h3-22,25H,23H2,1-2H3,(H,37,38).
What are the key properties of [1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
[1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate has a molecular weight of 558.63 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is sourced from PubChem (CID 4077336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).