1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one

C29H34O3 — CID 159161743

IUPAC1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one
SMILESCc1cc(OCC(=O)CCCc2ccccc2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C29H34O3/c1-20(2)27-17-24(13-14-29(27)31)18-28-21(3)15-26(16-22(28)4)32-19-25(30)12-8-11-23-9-6-5-7-10-23/h5-7,9-10,13-17,20,31H,8,11-12,18-19H2,1-4H3
InChIKeyKKONVERQTSYASY-UHFFFAOYSA-N
MW430.59 g/mol
LogP6.69
Rot. Bonds10

About 1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one

1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one (PubChem CID 159161743) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one.

Molecular Properties

Compound Name1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one
PubChem CID159161743
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Name1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one
SMILESCc1cc(OCC(=O)CCCc2ccccc2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C29H34O3/c1-20(2)27-17-24(13-14-29(27)31)18-28-21(3)15-26(16-22(28)4)32-19-25(30)12-8-11-23-9-6-5-7-10-23/h5-7,9-10,13-17,20,31H,8,11-12,18-19H2,1-4H3
InChIKeyKKONVERQTSYASY-UHFFFAOYSA-N
XLogP6.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963
5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate
CID 157479704
1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 159565620
1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 157389999
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide
CID 139426691
propyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122498822
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295
5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid
CID 161036666
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid
CID 122498824
(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride
CID 162651838

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one?
The IUPAC name of 1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one (CID 159161743) is 1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one.
What is the SMILES notation for 1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one?
The canonical SMILES for 1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one is Cc1cc(OCC(=O)CCCc2ccccc2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one?
The InChIKey is KKONVERQTSYASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3/c1-20(2)27-17-24(13-14-29(27)31)18-28-21(3)15-26(16-22(28)4)32-19-25(30)12-8-11-23-9-6-5-7-10-23/h5-7,9-10,13-17,20,31H,8,11-12,18-19H2,1-4H3.
What are the key properties of 1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one?
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one has a molecular weight of 430.59 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one is sourced from PubChem (CID 159161743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).