[2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone

C25H30O5 — CID 174834639

IUPAC[2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone
SMILESCCC(OCC1CO1)c1cccc(C(=O)c2ccccc2)c1C(CC)OCC1CO1
InChIInChI=1S/C25H30O5/c1-3-22(29-15-18-13-27-18)20-11-8-12-21(25(26)17-9-6-5-7-10-17)24(20)23(4-2)30-16-19-14-28-19/h5-12,18-19,22-23H,3-4,13-16H2,1-2H3
InChIKeyAKCPBGUQXPLDIM-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.65
Rot. Bonds12

About [2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone

[2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone (PubChem CID 174834639) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is [2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone
PubChem CID174834639
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name[2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone
SMILESCCC(OCC1CO1)c1cccc(C(=O)c2ccccc2)c1C(CC)OCC1CO1
InChIInChI=1S/C25H30O5/c1-3-22(29-15-18-13-27-18)20-11-8-12-21(25(26)17-9-6-5-7-10-17)24(20)23(4-2)30-16-19-14-28-19/h5-12,18-19,22-23H,3-4,13-16H2,1-2H3
InChIKeyAKCPBGUQXPLDIM-UHFFFAOYSA-N
XLogP4.65
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[2,3-di(butan-2-yl)phenyl]-phenylmethanone
CID 67337548
2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane
CID 174717627
(2S)-2-[[(2R)-oxiran-2-yl]methoxy]-1,3-diphenylpropan-1-one
CID 97012092
(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
CID 124508039
1-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 175289808
(2-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 23128537
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate
CID 58572452
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572657
2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane
CID 58572474
oxiran-2-ylmethyl benzenecarboperoxoate
CID 154251538
1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one
CID 57235151

Frequently Asked Questions

What is the IUPAC name of [2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone?
The IUPAC name of [2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone (CID 174834639) is [2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone.
What is the SMILES notation for [2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone?
The canonical SMILES for [2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone is CCC(OCC1CO1)c1cccc(C(=O)c2ccccc2)c1C(CC)OCC1CO1.
What is the InChIKey of [2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone?
The InChIKey is AKCPBGUQXPLDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-3-22(29-15-18-13-27-18)20-11-8-12-21(25(26)17-9-6-5-7-10-17)24(20)23(4-2)30-16-19-14-28-19/h5-12,18-19,22-23H,3-4,13-16H2,1-2H3.
What are the key properties of [2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone?
[2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone has a molecular weight of 410.51 g/mol, XLogP of 4.65, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone is sourced from PubChem (CID 174834639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).