4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol

C25H21ClF2O2 — CID 54171440

IUPAC4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol
SMILESOC(Cc1ccc(F)c(Oc2ccccc2)c1)C(F)=C(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C25H21ClF2O2/c26-19-11-9-18(10-12-19)24(17-7-8-17)25(28)22(29)14-16-6-13-21(27)23(15-16)30-20-4-2-1-3-5-20/h1-6,9-13,15,17,22,29H,7-8,14H2
InChIKeyOVHYIAVWHNQHSS-UHFFFAOYSA-N
MW426.89 g/mol
LogP6.97
Rot. Bonds7

About 4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol

4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol (PubChem CID 54171440) has the molecular formula C25H21ClF2O2 and a molecular weight of 426.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol
PubChem CID54171440
Molecular FormulaC25H21ClF2O2
Molecular Weight426.89 g/mol
Exact Mass426.12
IUPAC Name4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol
SMILESOC(Cc1ccc(F)c(Oc2ccccc2)c1)C(F)=C(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C25H21ClF2O2/c26-19-11-9-18(10-12-19)24(17-7-8-17)25(28)22(29)14-16-6-13-21(27)23(15-16)30-20-4-2-1-3-5-20/h1-6,9-13,15,17,22,29H,7-8,14H2
InChIKeyOVHYIAVWHNQHSS-UHFFFAOYSA-N
XLogP6.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.89
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol?
The IUPAC name of 4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol (CID 54171440) is 4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol?
The canonical SMILES for 4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol is OC(Cc1ccc(F)c(Oc2ccccc2)c1)C(F)=C(c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol?
The InChIKey is OVHYIAVWHNQHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2O2/c26-19-11-9-18(10-12-19)24(17-7-8-17)25(28)22(29)14-16-6-13-21(27)23(15-16)30-20-4-2-1-3-5-20/h1-6,9-13,15,17,22,29H,7-8,14H2.
What are the key properties of 4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol?
4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol has a molecular weight of 426.89 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-cyclopropyl-3-fluoro-1-(4-fluoro-3-phenoxyphenyl)but-3-en-2-ol is sourced from PubChem (CID 54171440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).