6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine

C31H32ClF2NO — CID 59256970

IUPAC6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine
SMILESCC/C=C/C1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)n4)cc3)c(Cl)c2F)CC1
InChIInChI=1S/C31H32ClF2NO/c1-3-5-7-21-8-10-23(11-9-21)26-17-16-25(29(32)30(26)33)22-12-14-24(15-13-22)27-18-19-28(31(34)35-27)36-20-6-4-2/h5,7,10,12-19,21H,3-4,6,8-9,11,20H2,1-2H3/b7-5+
InChIKeyITHDSAQVFZPVCY-FNORWQNLSA-N
MW508.05 g/mol
LogP9.68
Rot. Bonds9

About 6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine

6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine (PubChem CID 59256970) has the molecular formula C31H32ClF2NO and a molecular weight of 508.05 g/mol. Its IUPAC name is 6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine.

Molecular Properties

Compound Name6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine
PubChem CID59256970
Molecular FormulaC31H32ClF2NO
Molecular Weight508.05 g/mol
Exact Mass507.21
IUPAC Name6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine
SMILESCC/C=C/C1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)n4)cc3)c(Cl)c2F)CC1
InChIInChI=1S/C31H32ClF2NO/c1-3-5-7-21-8-10-23(11-9-21)26-17-16-25(29(32)30(26)33)22-12-14-24(15-13-22)27-18-19-28(31(34)35-27)36-20-6-4-2/h5,7,10,12-19,21H,3-4,6,8-9,11,20H2,1-2H3/b7-5+
InChIKeyITHDSAQVFZPVCY-FNORWQNLSA-N
XLogP9.68
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.05
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine?
The IUPAC name of 6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine (CID 59256970) is 6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine.
What is the SMILES notation for 6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine?
The canonical SMILES for 6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine is CC/C=C/C1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)n4)cc3)c(Cl)c2F)CC1.
What is the InChIKey of 6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine?
The InChIKey is ITHDSAQVFZPVCY-FNORWQNLSA-N. The full InChI is InChI=1S/C31H32ClF2NO/c1-3-5-7-21-8-10-23(11-9-21)26-17-16-25(29(32)30(26)33)22-12-14-24(15-13-22)27-18-19-28(31(34)35-27)36-20-6-4-2/h5,7,10,12-19,21H,3-4,6,8-9,11,20H2,1-2H3/b7-5+.
What are the key properties of 6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine?
6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine has a molecular weight of 508.05 g/mol, XLogP of 9.68, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-2-chloro-3-fluorophenyl]phenyl]-3-butoxy-2-fluoropyridine is sourced from PubChem (CID 59256970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).