1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one

C32H28O3 — CID 139825799

IUPAC1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one
SMILESO=C(C#CC(O)(c1ccccc1)c1ccccc1)CCCc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C32H28O3/c33-30(22-23-32(34,28-16-6-2-7-17-28)29-18-8-3-9-19-29)20-10-14-26-15-11-21-31(24-26)35-25-27-12-4-1-5-13-27/h1-9,11-13,15-19,21,24,34H,10,14,20,25H2
InChIKeyYREDYEDQTYDXEO-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.10
Rot. Bonds9

About 1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one

1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one (PubChem CID 139825799) has the molecular formula C32H28O3 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one.

Molecular Properties

Compound Name1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one
PubChem CID139825799
Molecular FormulaC32H28O3
Molecular Weight460.57 g/mol
Exact Mass460.20
IUPAC Name1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one
SMILESO=C(C#CC(O)(c1ccccc1)c1ccccc1)CCCc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C32H28O3/c33-30(22-23-32(34,28-16-6-2-7-17-28)29-18-8-3-9-19-29)20-10-14-26-15-11-21-31(24-26)35-25-27-12-4-1-5-13-27/h1-9,11-13,15-19,21,24,34H,10,14,20,25H2
InChIKeyYREDYEDQTYDXEO-UHFFFAOYSA-N
XLogP6.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 158768740
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3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
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3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid
CID 143684288
1-phenylmethoxy-3-propylbenzene
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(2R)-2-amino-2-(3-phenylmethoxyphenyl)propanoic acid
CID 7345316
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
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N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine
CID 156791735
N-[2-(3-phenylmethoxyphenyl)ethyl]pentanamide
CID 11823080
1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one
CID 25017856
methyl (2R)-2,4-dimethyl-2-(3-phenylmethoxyphenyl)pent-4-enoate
CID 129390639

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one?
The IUPAC name of 1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one (CID 139825799) is 1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one.
What is the SMILES notation for 1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one?
The canonical SMILES for 1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one is O=C(C#CC(O)(c1ccccc1)c1ccccc1)CCCc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one?
The InChIKey is YREDYEDQTYDXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O3/c33-30(22-23-32(34,28-16-6-2-7-17-28)29-18-8-3-9-19-29)20-10-14-26-15-11-21-31(24-26)35-25-27-12-4-1-5-13-27/h1-9,11-13,15-19,21,24,34H,10,14,20,25H2.
What are the key properties of 1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one?
1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one has a molecular weight of 460.57 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1,1-diphenyl-7-(3-phenylmethoxyphenyl)hept-2-yn-4-one is sourced from PubChem (CID 139825799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).