1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one

C29H22F4O3 — CID 174790624

IUPAC1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one
SMILESO=C(C(Cc1cc(F)cc(F)c1)c1ccccc1O)C(Cc1cc(F)cc(F)c1)c1ccccc1O
InChIInChI=1S/C29H22F4O3/c30-19-9-17(10-20(31)15-19)13-25(23-5-1-3-7-27(23)34)29(36)26(24-6-2-4-8-28(24)35)14-18-11-21(32)16-22(33)12-18/h1-12,15-16,25-26,34-35H,13-14H2
InChIKeyUTWHHPIICFLTPG-UHFFFAOYSA-N
MW494.48 g/mol
LogP6.58
Rot. Bonds8

About 1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one

1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one (PubChem CID 174790624) has the molecular formula C29H22F4O3 and a molecular weight of 494.48 g/mol. Its IUPAC name is 1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one
PubChem CID174790624
Molecular FormulaC29H22F4O3
Molecular Weight494.48 g/mol
Exact Mass494.15
IUPAC Name1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one
SMILESO=C(C(Cc1cc(F)cc(F)c1)c1ccccc1O)C(Cc1cc(F)cc(F)c1)c1ccccc1O
InChIInChI=1S/C29H22F4O3/c30-19-9-17(10-20(31)15-19)13-25(23-5-1-3-7-27(23)34)29(36)26(24-6-2-4-8-28(24)35)14-18-11-21(32)16-22(33)12-18/h1-12,15-16,25-26,34-35H,13-14H2
InChIKeyUTWHHPIICFLTPG-UHFFFAOYSA-N
XLogP6.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one
CID 175303137
3-(3-bromo-5-fluorophenyl)-2-(2-methylphenyl)propanoic acid
CID 79701593
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid
CID 105404805
N-[1-(3,5-difluorophenyl)propan-2-yl]propanamide
CID 145176133
2-bromo-1-(3,5-difluorophenyl)hexan-3-one
CID 62393901
2-(2-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoic acid
CID 114084589
3-(4-fluorophenoxy)-2-(2-hydroxyphenyl)propanoic acid
CID 117244430
1-(3,5-difluorophenyl)-3-phenylpropan-2-one
CID 61496724
2-(difluoromethyl)phenol
CID 21386914
1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one
CID 174373565
1-[3-chloro-2-(2-methylphenyl)propyl]-3,5-difluorobenzene
CID 105410967

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one?
The IUPAC name of 1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one (CID 174790624) is 1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one?
The canonical SMILES for 1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one is O=C(C(Cc1cc(F)cc(F)c1)c1ccccc1O)C(Cc1cc(F)cc(F)c1)c1ccccc1O.
What is the InChIKey of 1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one?
The InChIKey is UTWHHPIICFLTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4O3/c30-19-9-17(10-20(31)15-19)13-25(23-5-1-3-7-27(23)34)29(36)26(24-6-2-4-8-28(24)35)14-18-11-21(32)16-22(33)12-18/h1-12,15-16,25-26,34-35H,13-14H2.
What are the key properties of 1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one?
1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one has a molecular weight of 494.48 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one is sourced from PubChem (CID 174790624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).