[2,3-di(butan-2-yl)phenyl]-phenylmethanone

C21H26O — CID 67337548

IUPAC[2,3-di(butan-2-yl)phenyl]-phenylmethanone
SMILESCCC(C)c1cccc(C(=O)c2ccccc2)c1C(C)CC
InChIInChI=1S/C21H26O/c1-5-15(3)18-13-10-14-19(20(18)16(4)6-2)21(22)17-11-8-7-9-12-17/h7-16H,5-6H2,1-4H3
InChIKeyMCRVVDLYSQBKRU-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.94
Rot. Bonds6

About [2,3-di(butan-2-yl)phenyl]-phenylmethanone

[2,3-di(butan-2-yl)phenyl]-phenylmethanone (PubChem CID 67337548) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is [2,3-di(butan-2-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2,3-di(butan-2-yl)phenyl]-phenylmethanone
PubChem CID67337548
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name[2,3-di(butan-2-yl)phenyl]-phenylmethanone
SMILESCCC(C)c1cccc(C(=O)c2ccccc2)c1C(C)CC
InChIInChI=1S/C21H26O/c1-5-15(3)18-13-10-14-19(20(18)16(4)6-2)21(22)17-11-8-7-9-12-17/h7-16H,5-6H2,1-4H3
InChIKeyMCRVVDLYSQBKRU-UHFFFAOYSA-N
XLogP5.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 23128537
(2-methyl-3-propan-2-ylphenyl)-phenylmethanone
CID 123852812
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
2-butan-2-yl-3-hydroxybenzoic acid
CID 67715219
3-(2-benzoylphenyl)butan-2-one
CID 69061840
2-butan-2-ylbenzene-1,3-dicarbonyl chloride
CID 139767662
2-butan-2-yl-6-carbamoylbenzoic acid
CID 174916256
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169
[2,3-bis[1-(oxiran-2-ylmethoxy)propyl]phenyl]-phenylmethanone
CID 174834639
[2-(diethyl-λ3-iodanyl)phenyl]-phenylmethanone
CID 142740893
2-butan-2-ylphenol;formaldehyde
CID 66765994
1-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 175289808

Frequently Asked Questions

What is the IUPAC name of [2,3-di(butan-2-yl)phenyl]-phenylmethanone?
The IUPAC name of [2,3-di(butan-2-yl)phenyl]-phenylmethanone (CID 67337548) is [2,3-di(butan-2-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [2,3-di(butan-2-yl)phenyl]-phenylmethanone?
The canonical SMILES for [2,3-di(butan-2-yl)phenyl]-phenylmethanone is CCC(C)c1cccc(C(=O)c2ccccc2)c1C(C)CC.
What is the InChIKey of [2,3-di(butan-2-yl)phenyl]-phenylmethanone?
The InChIKey is MCRVVDLYSQBKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c1-5-15(3)18-13-10-14-19(20(18)16(4)6-2)21(22)17-11-8-7-9-12-17/h7-16H,5-6H2,1-4H3.
What are the key properties of [2,3-di(butan-2-yl)phenyl]-phenylmethanone?
[2,3-di(butan-2-yl)phenyl]-phenylmethanone has a molecular weight of 294.44 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-di(butan-2-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 67337548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).