1-(2,3-dibutoxyphenyl)-2-phenylethanone

C22H28O3 — CID 70572932

IUPAC1-(2,3-dibutoxyphenyl)-2-phenylethanone
SMILESCCCCOc1cccc(C(=O)Cc2ccccc2)c1OCCCC
InChIInChI=1S/C22H28O3/c1-3-5-15-24-21-14-10-13-19(22(21)25-16-6-4-2)20(23)17-18-11-8-7-9-12-18/h7-14H,3-6,15-17H2,1-2H3
InChIKeyNQHRIIUSPMRPEO-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.47
Rot. Bonds11

About 1-(2,3-dibutoxyphenyl)-2-phenylethanone

1-(2,3-dibutoxyphenyl)-2-phenylethanone (PubChem CID 70572932) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-(2,3-dibutoxyphenyl)-2-phenylethanone.

Molecular Properties

Compound Name1-(2,3-dibutoxyphenyl)-2-phenylethanone
PubChem CID70572932
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name1-(2,3-dibutoxyphenyl)-2-phenylethanone
SMILESCCCCOc1cccc(C(=O)Cc2ccccc2)c1OCCCC
InChIInChI=1S/C22H28O3/c1-3-5-15-24-21-14-10-13-19(22(21)25-16-6-4-2)20(23)17-18-11-8-7-9-12-18/h7-14H,3-6,15-17H2,1-2H3
InChIKeyNQHRIIUSPMRPEO-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-2-methoxybenzoic acid
CID 82161610
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-phenylethyl 2-butoxybenzoate
CID 141306389
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
3-ethoxy-2-(2-phenylethoxy)benzoic acid
CID 43366597
2-pentoxy-N'-(2-phenylacetyl)benzohydrazide
CID 4946811
2-(3-bromophenyl)-1-(2-propoxyphenyl)ethanone
CID 104659158
2-pentoxybenzoic acid;pentyl 2-phenylacetate
CID 161192270
2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid
CID 18951573
4-(2-butoxyphenyl)-2,4-dioxobutanoic acid
CID 510692
3-butoxy-2-(2-methoxyphenoxy)benzamide
CID 118525333
1-(4-hexoxy-2-hydroxyphenyl)-2-phenylethanone
CID 4534112

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dibutoxyphenyl)-2-phenylethanone?
The IUPAC name of 1-(2,3-dibutoxyphenyl)-2-phenylethanone (CID 70572932) is 1-(2,3-dibutoxyphenyl)-2-phenylethanone.
What is the SMILES notation for 1-(2,3-dibutoxyphenyl)-2-phenylethanone?
The canonical SMILES for 1-(2,3-dibutoxyphenyl)-2-phenylethanone is CCCCOc1cccc(C(=O)Cc2ccccc2)c1OCCCC.
What is the InChIKey of 1-(2,3-dibutoxyphenyl)-2-phenylethanone?
The InChIKey is NQHRIIUSPMRPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-5-15-24-21-14-10-13-19(22(21)25-16-6-4-2)20(23)17-18-11-8-7-9-12-18/h7-14H,3-6,15-17H2,1-2H3.
What are the key properties of 1-(2,3-dibutoxyphenyl)-2-phenylethanone?
1-(2,3-dibutoxyphenyl)-2-phenylethanone has a molecular weight of 340.46 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dibutoxyphenyl)-2-phenylethanone is sourced from PubChem (CID 70572932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).