(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid

C17H15NO3 — CID 1473544

IUPAC(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=N/c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C17H15NO3/c1-21-16-9-4-14(5-10-16)12-18-15-7-2-13(3-8-15)6-11-17(19)20/h2-12H,1H3,(H,19,20)/b11-6+,18-12+
InChIKeyUIELBEHBZKVMEI-INVULMLHSA-N
MW281.31 g/mol
LogP3.54
Rot. Bonds5

About (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid

(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid (PubChem CID 1473544) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid
PubChem CID1473544
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=N/c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C17H15NO3/c1-21-16-9-4-14(5-10-16)12-18-15-7-2-13(3-8-15)6-11-17(19)20/h2-12H,1H3,(H,19,20)/b11-6+,18-12+
InChIKeyUIELBEHBZKVMEI-INVULMLHSA-N
XLogP3.54
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid (CID 1473544) is (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid is COc1ccc(/C=N/c2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid?
The InChIKey is UIELBEHBZKVMEI-INVULMLHSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-16-9-4-14(5-10-16)12-18-15-7-2-13(3-8-15)6-11-17(19)20/h2-12H,1H3,(H,19,20)/b11-6+,18-12+.
What are the key properties of (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 1473544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).