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

C16H12FNO2 — CID 175395967

IUPAC(E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1/N=C/c1ccc(F)cc1
InChIInChI=1S/C16H12FNO2/c17-14-8-5-12(6-9-14)11-18-15-4-2-1-3-13(15)7-10-16(19)20/h1-11H,(H,19,20)/b10-7+,18-11+
InChIKeyXESHSFAINSNAIP-PFMZDYLOSA-N
MW269.28 g/mol
LogP3.67
Rot. Bonds4

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

(E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid (PubChem CID 175395967) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is (E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid
PubChem CID175395967
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name(E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1/N=C/c1ccc(F)cc1
InChIInChI=1S/C16H12FNO2/c17-14-8-5-12(6-9-14)11-18-15-4-2-1-3-13(15)7-10-16(19)20/h1-11H,(H,19,20)/b10-7+,18-11+
InChIKeyXESHSFAINSNAIP-PFMZDYLOSA-N
XLogP3.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid (CID 175395967) is (E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1/N=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid?
The InChIKey is XESHSFAINSNAIP-PFMZDYLOSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-14-8-5-12(6-9-14)11-18-15-4-2-1-3-13(15)7-10-16(19)20/h1-11H,(H,19,20)/b10-7+,18-11+.
What are the key properties of (E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid?
(E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid has a molecular weight of 269.28 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 175395967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).