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

C29H26O5 — CID 175303137

IUPAC2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one
SMILESO=C(C(Cc1cccc(O)c1)c1ccccc1O)C(Cc1cccc(O)c1)c1ccccc1O
InChIInChI=1S/C29H26O5/c30-21-9-5-7-19(15-21)17-25(23-11-1-3-13-27(23)32)29(34)26(24-12-2-4-14-28(24)33)18-20-8-6-10-22(31)16-20/h1-16,25-26,30-33H,17-18H2
InChIKeyXAZSNLRSZGPJRV-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.43
Rot. Bonds8

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

2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one (PubChem CID 175303137) has the molecular formula C29H26O5 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one
PubChem CID175303137
Molecular FormulaC29H26O5
Molecular Weight454.52 g/mol
Exact Mass454.18
IUPAC Name2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one
SMILESO=C(C(Cc1cccc(O)c1)c1ccccc1O)C(Cc1cccc(O)c1)c1ccccc1O
InChIInChI=1S/C29H26O5/c30-21-9-5-7-19(15-21)17-25(23-11-1-3-13-27(23)32)29(34)26(24-12-2-4-14-28(24)33)18-20-8-6-10-22(31)16-20/h1-16,25-26,30-33H,17-18H2
InChIKeyXAZSNLRSZGPJRV-UHFFFAOYSA-N
XLogP5.43
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-bis(3,5-difluorophenyl)-2,4-bis(2-hydroxyphenyl)pentan-3-one
CID 174790624
3-(3-hydroxyphenyl)-2-phenylpropanoic acid
CID 75532125
2-chloro-3-(3-hydroxyphenyl)-1-phenylpropan-1-one
CID 88838543
(2R)-2-(4-aminophenyl)-3-(3-hydroxyphenyl)propanoic acid
CID 124549291
2-amino-3-(3-hydroxyphenyl)propanoate
CID 22492054
ethyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate
CID 54017853
2-(4-ethoxy-2-methylphenyl)-3-(3-hydroxyphenyl)propanoic acid
CID 83956080
3-(3-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 112758397
(2R)-2-[(3-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 90059046
3-(2-sulfanylpropyl)phenol
CID 115013475
(2S)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamide
CID 20638149
3-(3-hydroxyphenyl)-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 83956081

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one?
The IUPAC name of 2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one (CID 175303137) is 2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one.
What is the SMILES notation for 2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one?
The canonical SMILES for 2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one is O=C(C(Cc1cccc(O)c1)c1ccccc1O)C(Cc1cccc(O)c1)c1ccccc1O.
What is the InChIKey of 2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one?
The InChIKey is XAZSNLRSZGPJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O5/c30-21-9-5-7-19(15-21)17-25(23-11-1-3-13-27(23)32)29(34)26(24-12-2-4-14-28(24)33)18-20-8-6-10-22(31)16-20/h1-16,25-26,30-33H,17-18H2.
What are the key properties of 2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one?
2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one has a molecular weight of 454.52 g/mol, XLogP of 5.43, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-hydroxyphenyl)-1,5-bis(3-hydroxyphenyl)pentan-3-one is sourced from PubChem (CID 175303137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).