(E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol

C27H27F2NO2 — CID 70263619

IUPAC(E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)c(F)c3F)cc2)nc1
InChIInChI=1S/C27H27F2NO2/c1-3-17-32-23-14-16-25(30-18-23)21-11-9-20(10-12-21)24-15-13-22(26(28)27(24)29)8-6-4-5-7-19(2)31/h3,6,8-16,18-19,31H,1,4-5,7,17H2,2H3/b8-6+
InChIKeyQAIXXSDXOUKXNX-SOFGYWHQSA-N
MW435.51 g/mol
LogP6.82
Rot. Bonds10

About (E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol

(E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol (PubChem CID 70263619) has the molecular formula C27H27F2NO2 and a molecular weight of 435.51 g/mol. Its IUPAC name is (E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol.

Molecular Properties

Compound Name(E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol
PubChem CID70263619
Molecular FormulaC27H27F2NO2
Molecular Weight435.51 g/mol
Exact Mass435.20
IUPAC Name(E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)c(F)c3F)cc2)nc1
InChIInChI=1S/C27H27F2NO2/c1-3-17-32-23-14-16-25(30-18-23)21-11-9-20(10-12-21)24-15-13-22(26(28)27(24)29)8-6-4-5-7-19(2)31/h3,6,8-16,18-19,31H,1,4-5,7,17H2,2H3/b8-6+
InChIKeyQAIXXSDXOUKXNX-SOFGYWHQSA-N
XLogP6.82
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol?
The IUPAC name of (E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol (CID 70263619) is (E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol.
What is the SMILES notation for (E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol?
The canonical SMILES for (E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol is C=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)O)c(F)c3F)cc2)nc1.
What is the InChIKey of (E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol?
The InChIKey is QAIXXSDXOUKXNX-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H27F2NO2/c1-3-17-32-23-14-16-25(30-18-23)21-11-9-20(10-12-21)24-15-13-22(26(28)27(24)29)8-6-4-5-7-19(2)31/h3,6,8-16,18-19,31H,1,4-5,7,17H2,2H3/b8-6+.
What are the key properties of (E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol?
(E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol has a molecular weight of 435.51 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol is sourced from PubChem (CID 70263619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).