4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one

C28H28Cl2FNO4 — CID 157451917

IUPAC4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one
SMILESCCCOc1ccc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)cc1Cl
InChIInChI=1S/C28H28Cl2FNO4/c1-3-14-36-24-9-5-17(15-21(24)30)23(33)12-13-28(34,19-6-7-19)26-11-10-25(35-2)27(32-26)18-4-8-22(31)20(29)16-18/h4-5,8-11,15-16,19,34H,3,6-7,12-14H2,1-2H3
InChIKeyOKEHNJHXFVREBK-UHFFFAOYSA-N
MW532.44 g/mol
LogP7.25
Rot. Bonds11

About 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one (PubChem CID 157451917) has the molecular formula C28H28Cl2FNO4 and a molecular weight of 532.44 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one.

Molecular Properties

Compound Name4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one
PubChem CID157451917
Molecular FormulaC28H28Cl2FNO4
Molecular Weight532.44 g/mol
Exact Mass531.14
IUPAC Name4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one
SMILESCCCOc1ccc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)cc1Cl
InChIInChI=1S/C28H28Cl2FNO4/c1-3-14-36-24-9-5-17(15-21(24)30)23(33)12-13-28(34,19-6-7-19)26-11-10-25(35-2)27(32-26)18-4-8-22(31)20(29)16-18/h4-5,8-11,15-16,19,34H,3,6-7,12-14H2,1-2H3
InChIKeyOKEHNJHXFVREBK-UHFFFAOYSA-N
XLogP7.25
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one
CID 158390301
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one
CID 158300254
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]butan-1-one
CID 147283184
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]butan-1-one
CID 157413584
(4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
CID 158950146
4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one
CID 158611792
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 158735622
1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione
CID 161287346
1-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol;4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;bis(2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide)
CID 161280168
3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide
CID 159360211
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
CID 123645246
4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 162103583

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one?
The IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one (CID 157451917) is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one.
What is the SMILES notation for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one?
The canonical SMILES for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one is CCCOc1ccc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)cc1Cl.
What is the InChIKey of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one?
The InChIKey is OKEHNJHXFVREBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FNO4/c1-3-14-36-24-9-5-17(15-21(24)30)23(33)12-13-28(34,19-6-7-19)26-11-10-25(35-2)27(32-26)18-4-8-22(31)20(29)16-18/h4-5,8-11,15-16,19,34H,3,6-7,12-14H2,1-2H3.
What are the key properties of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one?
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one has a molecular weight of 532.44 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one is sourced from PubChem (CID 157451917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).