3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one

C31H27NO4 — CID 22728494

IUPAC3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one
SMILESCOc1oc(=O)n(C(c2ccccc2)c2ccccc2)c1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H27NO4/c1-34-30-28(21-23-17-19-27(20-18-23)35-22-24-11-5-2-6-12-24)32(31(33)36-30)29(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,29H,21-22H2,1H3
InChIKeyFYZSISYHBIPZSE-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.26
Rot. Bonds9

About 3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one

3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one (PubChem CID 22728494) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one
PubChem CID22728494
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one
SMILESCOc1oc(=O)n(C(c2ccccc2)c2ccccc2)c1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H27NO4/c1-34-30-28(21-23-17-19-27(20-18-23)35-22-24-11-5-2-6-12-24)32(31(33)36-30)29(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,29H,21-22H2,1H3
InChIKeyFYZSISYHBIPZSE-UHFFFAOYSA-N
XLogP6.26
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
1-[(4-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3763712
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198
(1S)-1-phenyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 7145250
ethene;1-ethoxy-4-phenylmethoxybenzene
CID 174705965
1-phenylmethoxy-4-propoxybenzene
CID 10728874
1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one
CID 90999211
1-methylsulfinyl-4-phenylmethoxybenzene
CID 70550112
1-(4-phenylmethoxyphenyl)ethanethiol
CID 43124131
2-[(4-phenylmethoxyphenyl)methyl]azulene
CID 141130846

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one?
The IUPAC name of 3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one (CID 22728494) is 3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one.
What is the SMILES notation for 3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one?
The canonical SMILES for 3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one is COc1oc(=O)n(C(c2ccccc2)c2ccccc2)c1Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one?
The InChIKey is FYZSISYHBIPZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO4/c1-34-30-28(21-23-17-19-27(20-18-23)35-22-24-11-5-2-6-12-24)32(31(33)36-30)29(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,29H,21-22H2,1H3.
What are the key properties of 3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one?
3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one has a molecular weight of 477.56 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-5-methoxy-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazol-2-one is sourced from PubChem (CID 22728494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).