3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione

C25H22O4 — CID 91320218

IUPAC3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione
SMILESCOc1ccc(C2C(c3ccccc3)C(=O)C(=O)C2C(O)c2ccccc2)cc1
InChIInChI=1S/C25H22O4/c1-29-19-14-12-17(13-15-19)20-21(16-8-4-2-5-9-16)24(27)25(28)22(20)23(26)18-10-6-3-7-11-18/h2-15,20-23,26H,1H3
InChIKeyKECCZZRPWGIUFZ-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.06
Rot. Bonds5

About 3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione

3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione (PubChem CID 91320218) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione
PubChem CID91320218
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione
SMILESCOc1ccc(C2C(c3ccccc3)C(=O)C(=O)C2C(O)c2ccccc2)cc1
InChIInChI=1S/C25H22O4/c1-29-19-14-12-17(13-15-19)20-21(16-8-4-2-5-9-16)24(27)25(28)22(20)23(26)18-10-6-3-7-11-18/h2-15,20-23,26H,1H3
InChIKeyKECCZZRPWGIUFZ-UHFFFAOYSA-N
XLogP4.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-phenyl-2,3-dihydro-1H-inden-1-yl]-phenylmethanol
CID 71726818
(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one
CID 40806325
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
[(1R,2R,3S)-2-(4-methoxyphenyl)-3-phenylcyclopropyl]methanol
CID 177492101
(3R,4S)-3-amino-1-benzhydryl-4-(4-methoxyphenyl)azetidin-2-one
CID 54028985
(3R,4S)-3-[(S)-hydroxy(naphthalen-2-yl)methyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 11258353
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
1-tert-butyl-3-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102287455
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
(2R)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]-2-phenylacetamide
CID 11087311
[4-(4-methoxyphenyl)phenyl]-phenylmethanol
CID 141264274
(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one
CID 12063777

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione?
The IUPAC name of 3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione (CID 91320218) is 3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione.
What is the SMILES notation for 3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione?
The canonical SMILES for 3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione is COc1ccc(C2C(c3ccccc3)C(=O)C(=O)C2C(O)c2ccccc2)cc1.
What is the InChIKey of 3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione?
The InChIKey is KECCZZRPWGIUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-29-19-14-12-17(13-15-19)20-21(16-8-4-2-5-9-16)24(27)25(28)22(20)23(26)18-10-6-3-7-11-18/h2-15,20-23,26H,1H3.
What are the key properties of 3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione?
3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione has a molecular weight of 386.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methyl]-4-(4-methoxyphenyl)-5-phenylcyclopentane-1,2-dione is sourced from PubChem (CID 91320218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).