3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one

C26H36O3 — CID 20670548

IUPAC3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)C(C)COCC)cc2)cc1
InChIInChI=1S/C26H36O3/c1-4-6-7-8-9-10-19-29-25-17-15-23(16-18-25)22-11-13-24(14-12-22)26(27)21(3)20-28-5-2/h11-18,21H,4-10,19-20H2,1-3H3
InChIKeyAACRCPCDUCGBLK-UHFFFAOYSA-N
MW396.57 g/mol
LogP6.95
Rot. Bonds14

About 3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one

3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one (PubChem CID 20670548) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one
PubChem CID20670548
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)C(C)COCC)cc2)cc1
InChIInChI=1S/C26H36O3/c1-4-6-7-8-9-10-19-29-25-17-15-23(16-18-25)22-11-13-24(14-12-22)26(27)21(3)20-28-5-2/h11-18,21H,4-10,19-20H2,1-3H3
InChIKeyAACRCPCDUCGBLK-UHFFFAOYSA-N
XLogP6.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.95
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

2-amino-1-(4-decoxyphenyl)propan-1-one
CID 19897003
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2,2-dichloro-1-(4-pentoxyphenyl)ethanone
CID 82627435

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one?
The IUPAC name of 3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one (CID 20670548) is 3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one.
What is the SMILES notation for 3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one?
The canonical SMILES for 3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one is CCCCCCCCOc1ccc(-c2ccc(C(=O)C(C)COCC)cc2)cc1.
What is the InChIKey of 3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one?
The InChIKey is AACRCPCDUCGBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-4-6-7-8-9-10-19-29-25-17-15-23(16-18-25)22-11-13-24(14-12-22)26(27)21(3)20-28-5-2/h11-18,21H,4-10,19-20H2,1-3H3.
What are the key properties of 3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one?
3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one has a molecular weight of 396.57 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one is sourced from PubChem (CID 20670548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).