4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate

C21H20N2O3 — CID 20615367

IUPAC4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H20N2O3/c1-2-21(24)26-14-4-3-13-25-20-11-9-19(10-12-20)23-16-18-7-5-17(15-22)6-8-18/h2,5-12,16H,1,3-4,13-14H2/b23-16+
InChIKeySGTWWJQRQGAGGB-XQNSMLJCSA-N
MW348.40 g/mol
LogP4.20
Rot. Bonds9

About 4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate

4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate (PubChem CID 20615367) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate
PubChem CID20615367
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H20N2O3/c1-2-21(24)26-14-4-3-13-25-20-11-9-19(10-12-20)23-16-18-7-5-17(15-22)6-8-18/h2,5-12,16H,1,3-4,13-14H2/b23-16+
InChIKeySGTWWJQRQGAGGB-XQNSMLJCSA-N
XLogP4.20
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate (CID 20615367) is 4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate?
The InChIKey is SGTWWJQRQGAGGB-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-21(24)26-14-4-3-13-25-20-11-9-19(10-12-20)23-16-18-7-5-17(15-22)6-8-18/h2,5-12,16H,1,3-4,13-14H2/b23-16+.
What are the key properties of 4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate?
4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 20615367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).