7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one

C22H22O4 — CID 157074824

IUPAC7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one
SMILESCC1(C)C(O)CCC1Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C22H22O4/c1-22(2)19(23)10-11-20(22)25-16-9-8-15-12-17(14-6-4-3-5-7-14)21(24)26-18(15)13-16/h3-9,12-13,19-20,23H,10-11H2,1-2H3
InChIKeyACVSYEHZMQQPKK-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.39
Rot. Bonds3

About 7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one

7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one (PubChem CID 157074824) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one.

Molecular Properties

Compound Name7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one
PubChem CID157074824
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one
SMILESCC1(C)C(O)CCC1Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C22H22O4/c1-22(2)19(23)10-11-20(22)25-16-9-8-15-12-17(14-6-4-3-5-7-14)21(24)26-18(15)13-16/h3-9,12-13,19-20,23H,10-11H2,1-2H3
InChIKeyACVSYEHZMQQPKK-UHFFFAOYSA-N
XLogP4.39
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 155262500
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one
CID 87521157
[2,2-dimethyl-3-[(2-phenyl-1-benzofuran-6-yl)oxy]cyclopentyl] prop-2-enoate
CID 146390583
[3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262648
[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
CID 155262418
(2-oxo-3-phenylchromen-7-yl) morpholine-4-carboxylate
CID 7198394
[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262438
7-methoxy-3-(3-methylphenyl)chromen-2-one
CID 87584032
(2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3761289
7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one
CID 44963468
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
7-(dimethylamino)-3-phenylchromen-2-one
CID 10611726

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one?
The IUPAC name of 7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one (CID 157074824) is 7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one.
What is the SMILES notation for 7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one?
The canonical SMILES for 7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one is CC1(C)C(O)CCC1Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1.
What is the InChIKey of 7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one?
The InChIKey is ACVSYEHZMQQPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-22(2)19(23)10-11-20(22)25-16-9-8-15-12-17(14-6-4-3-5-7-14)21(24)26-18(15)13-16/h3-9,12-13,19-20,23H,10-11H2,1-2H3.
What are the key properties of 7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one?
7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one has a molecular weight of 350.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one is sourced from PubChem (CID 157074824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).