6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one

C29H40O2 — CID 123733744

IUPAC6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one
SMILESCCC(=O)C(CCC1CCCC(CCCCc2cccc(O)c2)CC1)c1ccccc1
InChIInChI=1S/C29H40O2/c1-2-29(31)28(26-15-4-3-5-16-26)21-20-24-13-8-12-23(18-19-24)10-6-7-11-25-14-9-17-27(30)22-25/h3-5,9,14-17,22-24,28,30H,2,6-8,10-13,18-21H2,1H3
InChIKeyACIWLAKUNNARMP-UHFFFAOYSA-N
MW420.64 g/mol
LogP7.84
Rot. Bonds11

About 6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one

6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one (PubChem CID 123733744) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one.

Molecular Properties

Compound Name6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one
PubChem CID123733744
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one
SMILESCCC(=O)C(CCC1CCCC(CCCCc2cccc(O)c2)CC1)c1ccccc1
InChIInChI=1S/C29H40O2/c1-2-29(31)28(26-15-4-3-5-16-26)21-20-24-13-8-12-23(18-19-24)10-6-7-11-25-14-9-17-27(30)22-25/h3-5,9,14-17,22-24,28,30H,2,6-8,10-13,18-21H2,1H3
InChIKeyACIWLAKUNNARMP-UHFFFAOYSA-N
XLogP7.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one?
The IUPAC name of 6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one (CID 123733744) is 6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one.
What is the SMILES notation for 6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one?
The canonical SMILES for 6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one is CCC(=O)C(CCC1CCCC(CCCCc2cccc(O)c2)CC1)c1ccccc1.
What is the InChIKey of 6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one?
The InChIKey is ACIWLAKUNNARMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O2/c1-2-29(31)28(26-15-4-3-5-16-26)21-20-24-13-8-12-23(18-19-24)10-6-7-11-25-14-9-17-27(30)22-25/h3-5,9,14-17,22-24,28,30H,2,6-8,10-13,18-21H2,1H3.
What are the key properties of 6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one?
6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one has a molecular weight of 420.64 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3-hydroxyphenyl)butyl]cycloheptyl]-4-phenylhexan-3-one is sourced from PubChem (CID 123733744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).