1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one

C36H32O5 — CID 68982420

IUPAC1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one
SMILESO=C(Cc1ccc(OCc2ccccc2)cc1)Cc1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C36H32O5/c37-31(20-27-16-18-32(19-17-27)39-24-28-10-4-1-5-11-28)21-34-35(38)22-33(40-25-29-12-6-2-7-13-29)23-36(34)41-26-30-14-8-3-9-15-30/h1-19,22-23,38H,20-21,24-26H2
InChIKeyNIMBVRQFQDQJSZ-UHFFFAOYSA-N
MW544.65 g/mol
LogP7.48
Rot. Bonds13

About 1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one

1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one (PubChem CID 68982420) has the molecular formula C36H32O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is 1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one
PubChem CID68982420
Molecular FormulaC36H32O5
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC Name1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one
SMILESO=C(Cc1ccc(OCc2ccccc2)cc1)Cc1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C36H32O5/c37-31(20-27-16-18-32(19-17-27)39-24-28-10-4-1-5-11-28)21-34-35(38)22-33(40-25-29-12-6-2-7-13-29)23-36(34)41-26-30-14-8-3-9-15-30/h1-19,22-23,38H,20-21,24-26H2
InChIKeyNIMBVRQFQDQJSZ-UHFFFAOYSA-N
XLogP7.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 143233810
(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 11478558
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772
2-hydroxy-4,6-bis(phenylmethoxy)benzaldehyde
CID 71406162
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
3,5-bis(phenylmethoxy)benzoate
CID 6986896
2-methyl-4,6-bis(phenylmethoxy)phenol
CID 11301646
N,N-dimethyl-2-(4-phenylmethoxyphenyl)acetamide;ethane
CID 143396477
3,5-bis(phenylmethoxy)pyridine-2-carboxylic acid
CID 53487995
1-[2-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-phenylethanone
CID 91871428

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one?
The IUPAC name of 1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one (CID 68982420) is 1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one.
What is the SMILES notation for 1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one?
The canonical SMILES for 1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one is O=C(Cc1ccc(OCc2ccccc2)cc1)Cc1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one?
The InChIKey is NIMBVRQFQDQJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O5/c37-31(20-27-16-18-32(19-17-27)39-24-28-10-4-1-5-11-28)21-34-35(38)22-33(40-25-29-12-6-2-7-13-29)23-36(34)41-26-30-14-8-3-9-15-30/h1-19,22-23,38H,20-21,24-26H2.
What are the key properties of 1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one?
1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one has a molecular weight of 544.65 g/mol, XLogP of 7.48, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)propan-2-one is sourced from PubChem (CID 68982420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).