butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate

C21H23NO3 — CID 2753452

IUPACbutyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(/N=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-3-4-15-25-21(23)14-9-17-5-10-19(11-6-17)22-16-18-7-12-20(24-2)13-8-18/h5-14,16H,3-4,15H2,1-2H3/b14-9?,22-16+
InChIKeyCULYZFOOJBHBNM-RLDNVJSHSA-N
MW337.42 g/mol
LogP4.80
Rot. Bonds8

About butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate

butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate (PubChem CID 2753452) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
PubChem CID2753452
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namebutyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(/N=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23NO3/c1-3-4-15-25-21(23)14-9-17-5-10-19(11-6-17)22-16-18-7-12-20(24-2)13-8-18/h5-14,16H,3-4,15H2,1-2H3/b14-9?,22-16+
InChIKeyCULYZFOOJBHBNM-RLDNVJSHSA-N
XLogP4.80
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate?
The IUPAC name of butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate (CID 2753452) is butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate.
What is the SMILES notation for butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate?
The canonical SMILES for butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate is CCCCOC(=O)C=Cc1ccc(/N=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate?
The InChIKey is CULYZFOOJBHBNM-RLDNVJSHSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-4-15-25-21(23)14-9-17-5-10-19(11-6-17)22-16-18-7-12-20(24-2)13-8-18/h5-14,16H,3-4,15H2,1-2H3/b14-9?,22-16+.
What are the key properties of butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate?
butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate is sourced from PubChem (CID 2753452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).