(Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile

C32H35N3O5 — CID 139049181

IUPAC(Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2CCOCCOCCOCCOCC2)cc1)c1ccc(/N=C/c2ccccc2O)cc1
InChIInChI=1S/C32H35N3O5/c33-24-29(27-7-9-30(10-8-27)34-25-28-3-1-2-4-32(28)36)23-26-5-11-31(12-6-26)35-13-15-37-17-19-39-21-22-40-20-18-38-16-14-35/h1-12,23,25,36H,13-22H2/b29-23+,34-25+
InChIKeyBZNDOWJLCAZYJE-XCXIPGRDSA-N
MW541.65 g/mol
LogP5.09
Rot. Bonds5

About (Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile

(Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile (PubChem CID 139049181) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is (Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile
PubChem CID139049181
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC Name(Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2CCOCCOCCOCCOCC2)cc1)c1ccc(/N=C/c2ccccc2O)cc1
InChIInChI=1S/C32H35N3O5/c33-24-29(27-7-9-30(10-8-27)34-25-28-3-1-2-4-32(28)36)23-26-5-11-31(12-6-26)35-13-15-37-17-19-39-21-22-40-20-18-38-16-14-35/h1-12,23,25,36H,13-22H2/b29-23+,34-25+
InChIKeyBZNDOWJLCAZYJE-XCXIPGRDSA-N
XLogP5.09
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile (CID 139049181) is (Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(N2CCOCCOCCOCCOCC2)cc1)c1ccc(/N=C/c2ccccc2O)cc1.
What is the InChIKey of (Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile?
The InChIKey is BZNDOWJLCAZYJE-XCXIPGRDSA-N. The full InChI is InChI=1S/C32H35N3O5/c33-24-29(27-7-9-30(10-8-27)34-25-28-3-1-2-4-32(28)36)23-26-5-11-31(12-6-26)35-13-15-37-17-19-39-21-22-40-20-18-38-16-14-35/h1-12,23,25,36H,13-22H2/b29-23+,34-25+.
What are the key properties of (Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile?
(Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile has a molecular weight of 541.65 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-3-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 139049181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).