4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone

C31H29FO5 — CID 161185145

IUPAC4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone
SMILESCC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1.Cc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18O4.C14H11FO/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13;1-10-2-4-11(5-3-10)14(16)12-6-8-13(15)9-7-12/h2-9,18-19H,10-11H2,1H3,(H,20,21);2-9H,1H3
InChIKeyUSZHQNJROKXKJY-UHFFFAOYSA-N
MW500.57 g/mol
LogP6.63
Rot. Bonds7

About 4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone

4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone (PubChem CID 161185145) has the molecular formula C31H29FO5 and a molecular weight of 500.57 g/mol. Its IUPAC name is 4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone
PubChem CID161185145
Molecular FormulaC31H29FO5
Molecular Weight500.57 g/mol
Exact Mass500.20
IUPAC Name4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone
SMILESCC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1.Cc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18O4.C14H11FO/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13;1-10-2-4-11(5-3-10)14(16)12-6-8-13(15)9-7-12/h2-9,18-19H,10-11H2,1H3,(H,20,21);2-9H,1H3
InChIKeyUSZHQNJROKXKJY-UHFFFAOYSA-N
XLogP6.63
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone?
The IUPAC name of 4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone (CID 161185145) is 4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone.
What is the SMILES notation for 4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone?
The canonical SMILES for 4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone is CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1.Cc1ccc(C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone?
The InChIKey is USZHQNJROKXKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4.C14H11FO/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13;1-10-2-4-11(5-3-10)14(16)12-6-8-13(15)9-7-12/h2-9,18-19H,10-11H2,1H3,(H,20,21);2-9H,1H3.
What are the key properties of 4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone?
4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone has a molecular weight of 500.57 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-hydroxyphenyl)pentanoic acid;(4-fluorophenyl)-(4-methylphenyl)methanone is sourced from PubChem (CID 161185145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).