3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide

C27H27N3O5 — CID 10073574

IUPAC3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C27H27N3O5/c1-17(2)20-7-5-18(6-8-20)16-35-26-24(33-3)11-19(12-25(26)34-4)15-29-30-27(32)21-9-10-23(31)22(13-21)14-28/h5-13,15,17,31H,16H2,1-4H3,(H,30,32)/b29-15+
InChIKeyTZRBHYBSDPWVRW-WKULSOCRSA-N
MW473.53 g/mol
LogP4.75
Rot. Bonds9

About 3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide

3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 10073574) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide
PubChem CID10073574
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIInChI=1S/C27H27N3O5/c1-17(2)20-7-5-18(6-8-20)16-35-26-24(33-3)11-19(12-25(26)34-4)15-29-30-27(32)21-9-10-23(31)22(13-21)14-28/h5-13,15,17,31H,16H2,1-4H3,(H,30,32)/b29-15+
InChIKeyTZRBHYBSDPWVRW-WKULSOCRSA-N
XLogP4.75
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide 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 3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide (CID 10073574) is 3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide is COc1cc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)cc(OC)c1OCc1ccc(C(C)C)cc1.
What is the InChIKey of 3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is TZRBHYBSDPWVRW-WKULSOCRSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-17(2)20-7-5-18(6-8-20)16-35-26-24(33-3)11-19(12-25(26)34-4)15-29-30-27(32)21-9-10-23(31)22(13-21)14-28/h5-13,15,17,31H,16H2,1-4H3,(H,30,32)/b29-15+.
What are the key properties of 3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide?
3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 473.53 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(E)-[3,5-dimethoxy-4-[(4-propan-2-ylphenyl)methoxy]phenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 10073574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).