2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol

C27H26ClF2NO — CID 91519784

IUPAC2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol
SMILESCC=C(C(=C(c1cccc(F)c1)C(C)CC)C(O)c1cccnc1)c1ccc(Cl)cc1F
InChIInChI=1S/C27H26ClF2NO/c1-4-17(3)25(18-8-6-10-21(29)14-18)26(27(32)19-9-7-13-31-16-19)22(5-2)23-12-11-20(28)15-24(23)30/h5-17,27,32H,4H2,1-3H3
InChIKeyLFULCCKZDOKLSO-UHFFFAOYSA-N
MW453.96 g/mol
LogP7.65
Rot. Bonds7

About 2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol

2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol (PubChem CID 91519784) has the molecular formula C27H26ClF2NO and a molecular weight of 453.96 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol.

Molecular Properties

Compound Name2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol
PubChem CID91519784
Molecular FormulaC27H26ClF2NO
Molecular Weight453.96 g/mol
Exact Mass453.17
IUPAC Name2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol
SMILESCC=C(C(=C(c1cccc(F)c1)C(C)CC)C(O)c1cccnc1)c1ccc(Cl)cc1F
InChIInChI=1S/C27H26ClF2NO/c1-4-17(3)25(18-8-6-10-21(29)14-18)26(27(32)19-9-7-13-31-16-19)22(5-2)23-12-11-20(28)15-24(23)30/h5-17,27,32H,4H2,1-3H3
InChIKeyLFULCCKZDOKLSO-UHFFFAOYSA-N
XLogP7.65
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.96
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4Z)-3-(4-chloro-2-fluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol
CID 89344065
(E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one
CID 91329622
(2Z,4Z)-3-(2,4-difluorophenyl)-1-pyridin-3-yl-2-[(E)-1-thiophen-2-ylprop-1-enyl]hexa-2,4-dien-1-ol
CID 89344345
2-[2-(2,4-dichlorophenyl)ethylidene]-1-pyridin-3-ylhexan-1-ol
CID 54420935
4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one
CID 173481088
1-(3-chlorophenyl)-N-[(1R)-1-pyridin-3-ylethyl]propan-1-amine
CID 79139531
3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
CID 152809521
4-[4-(3-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol
CID 70279581
3-[chloro-(4-chloro-2-fluorophenyl)methyl]pyridine
CID 121014902
2-(4-chloro-2-fluorophenyl)-1-pyridin-3-ylethanone
CID 114853626
1-(3-chlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81365780
(E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol
CID 143201409

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol?
The IUPAC name of 2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol (CID 91519784) is 2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol.
What is the SMILES notation for 2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol?
The canonical SMILES for 2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol is CC=C(C(=C(c1cccc(F)c1)C(C)CC)C(O)c1cccnc1)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol?
The InChIKey is LFULCCKZDOKLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2NO/c1-4-17(3)25(18-8-6-10-21(29)14-18)26(27(32)19-9-7-13-31-16-19)22(5-2)23-12-11-20(28)15-24(23)30/h5-17,27,32H,4H2,1-3H3.
What are the key properties of 2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol?
2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol has a molecular weight of 453.96 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol is sourced from PubChem (CID 91519784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).