(E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid

C15H11ClFNO3 — CID 114850433

IUPAC(E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2ccc(Cl)cc2F)cn1
InChIInChI=1S/C15H11ClFNO3/c16-11-2-1-10(14(17)7-11)9-21-13-5-3-12(18-8-13)4-6-15(19)20/h1-8H,9H2,(H,19,20)/b6-4+
InChIKeyAKTQDHMBDZPNLY-GQCTYLIASA-N
MW307.71 g/mol
LogP3.55
Rot. Bonds5

About (E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid

(E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 114850433) has the molecular formula C15H11ClFNO3 and a molecular weight of 307.71 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID114850433
Molecular FormulaC15H11ClFNO3
Molecular Weight307.71 g/mol
Exact Mass307.04
IUPAC Name(E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2ccc(Cl)cc2F)cn1
InChIInChI=1S/C15H11ClFNO3/c16-11-2-1-10(14(17)7-11)9-21-13-5-3-12(18-8-13)4-6-15(19)20/h1-8H,9H2,(H,19,20)/b6-4+
InChIKeyAKTQDHMBDZPNLY-GQCTYLIASA-N
XLogP3.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid (CID 114850433) is (E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCc2ccc(Cl)cc2F)cn1.
What is the InChIKey of (E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is AKTQDHMBDZPNLY-GQCTYLIASA-N. The full InChI is InChI=1S/C15H11ClFNO3/c16-11-2-1-10(14(17)7-11)9-21-13-5-3-12(18-8-13)4-6-15(19)20/h1-8H,9H2,(H,19,20)/b6-4+.
What are the key properties of (E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 307.71 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 114850433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).