5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid

C29H28O6 — CID 54027984

IUPAC5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid
SMILESC=CCc1c(COc2ccc(C(=O)CC(C)CC(=O)O)cc2)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C29H28O6/c1-3-7-24-22(12-15-25(29(24)34)28(33)21-8-5-4-6-9-21)18-35-23-13-10-20(11-14-23)26(30)16-19(2)17-27(31)32/h3-6,8-15,19,34H,1,7,16-18H2,2H3,(H,31,32)
InChIKeyLDOYCJKYAFZMMA-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.61
Rot. Bonds12

About 5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid

5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid (PubChem CID 54027984) has the molecular formula C29H28O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is 5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid
PubChem CID54027984
Molecular FormulaC29H28O6
Molecular Weight472.54 g/mol
Exact Mass472.19
IUPAC Name5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid
SMILESC=CCc1c(COc2ccc(C(=O)CC(C)CC(=O)O)cc2)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C29H28O6/c1-3-7-24-22(12-15-25(29(24)34)28(33)21-8-5-4-6-9-21)18-35-23-13-10-20(11-14-23)26(30)16-19(2)17-27(31)32/h3-6,8-15,19,34H,1,7,16-18H2,2H3,(H,31,32)
InChIKeyLDOYCJKYAFZMMA-UHFFFAOYSA-N
XLogP5.61
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(4-benzoyl-3-hydroxy-2-propylphenyl)methoxy]benzoic acid
CID 15682702
5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 24727207
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684
[4-[[3,5-bis[(4-benzoylphenoxy)methyl]-2,4,6-trimethylphenyl]methoxy]phenyl]-phenylmethanone
CID 101243710
4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]benzoic acid
CID 15682696
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683
[4-[3-(4-benzoyl-3-hydroxyphenoxy)butan-2-yloxy]-2-hydroxyphenyl]-phenylmethanone
CID 158500330
phenyl-[4-(2-prop-2-enylphenoxy)phenyl]methanone
CID 68914261
1-(4-hydroxy-2-prop-2-enylphenyl)-3-phenylpropane-1,3-dione
CID 139809678
2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid
CID 67766519

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid (CID 54027984) is 5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid is C=CCc1c(COc2ccc(C(=O)CC(C)CC(=O)O)cc2)ccc(C(=O)c2ccccc2)c1O.
What is the InChIKey of 5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid?
The InChIKey is LDOYCJKYAFZMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O6/c1-3-7-24-22(12-15-25(29(24)34)28(33)21-8-5-4-6-9-21)18-35-23-13-10-20(11-14-23)26(30)16-19(2)17-27(31)32/h3-6,8-15,19,34H,1,7,16-18H2,2H3,(H,31,32).
What are the key properties of 5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid?
5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid has a molecular weight of 472.54 g/mol, XLogP of 5.61, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-benzoyl-3-hydroxy-2-prop-2-enylphenyl)methoxy]phenyl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 54027984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).