3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one

C29H24O4 — CID 122366180

IUPAC3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one
SMILESO=C(c1ccc(OCc2ccccc2)cc1)C(CC1Oc2ccccc2O1)c1ccccc1
InChIInChI=1S/C29H24O4/c30-29(23-15-17-24(18-16-23)31-20-21-9-3-1-4-10-21)25(22-11-5-2-6-12-22)19-28-32-26-13-7-8-14-27(26)33-28/h1-18,25,28H,19-20H2
InChIKeyNQJRODDPYDIQQS-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.42
Rot. Bonds8

About 3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one

3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one (PubChem CID 122366180) has the molecular formula C29H24O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one
PubChem CID122366180
Molecular FormulaC29H24O4
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one
SMILESO=C(c1ccc(OCc2ccccc2)cc1)C(CC1Oc2ccccc2O1)c1ccccc1
InChIInChI=1S/C29H24O4/c30-29(23-15-17-24(18-16-23)31-20-21-9-3-1-4-10-21)25(22-11-5-2-6-12-22)19-28-32-26-13-7-8-14-27(26)33-28/h1-18,25,28H,19-20H2
InChIKeyNQJRODDPYDIQQS-UHFFFAOYSA-N
XLogP6.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
4-phenylmethoxybenzoic acid
CID 68896574
2-[[(1R)-1-phenylethyl]amino]-1-(4-phenylmethoxyphenyl)propan-1-one
CID 69303198
4-phenylmethoxybenzoyl fluoride
CID 154719359
2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone
CID 174909908
4-oxo-3-phenyl-4-(3-phenylmethoxyphenyl)butanoic acid
CID 10689868
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
N-methyl-4-phenylmethoxybenzamide
CID 2996745
1-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 51050714
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
N'-(2,2-diphenylacetyl)-4-phenylmethoxybenzohydrazide
CID 4933138
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one (CID 122366180) is 3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one is O=C(c1ccc(OCc2ccccc2)cc1)C(CC1Oc2ccccc2O1)c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one?
The InChIKey is NQJRODDPYDIQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O4/c30-29(23-15-17-24(18-16-23)31-20-21-9-3-1-4-10-21)25(22-11-5-2-6-12-22)19-28-32-26-13-7-8-14-27(26)33-28/h1-18,25,28H,19-20H2.
What are the key properties of 3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one?
3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one has a molecular weight of 436.51 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 122366180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).