(2-tert-butyl-4-octoxyphenyl)-phenylmethanone

C25H34O2 — CID 151939018

IUPAC(2-tert-butyl-4-octoxyphenyl)-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C25H34O2/c1-5-6-7-8-9-13-18-27-21-16-17-22(23(19-21)25(2,3)4)24(26)20-14-11-10-12-15-20/h10-12,14-17,19H,5-9,13,18H2,1-4H3
InChIKeyTUGMFBNIDVIYCC-UHFFFAOYSA-N
MW366.55 g/mol
LogP6.95
Rot. Bonds10

About (2-tert-butyl-4-octoxyphenyl)-phenylmethanone

(2-tert-butyl-4-octoxyphenyl)-phenylmethanone (PubChem CID 151939018) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (2-tert-butyl-4-octoxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(2-tert-butyl-4-octoxyphenyl)-phenylmethanone
PubChem CID151939018
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name(2-tert-butyl-4-octoxyphenyl)-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C25H34O2/c1-5-6-7-8-9-13-18-27-21-16-17-22(23(19-21)25(2,3)4)24(26)20-14-11-10-12-15-20/h10-12,14-17,19H,5-9,13,18H2,1-4H3
InChIKeyTUGMFBNIDVIYCC-UHFFFAOYSA-N
XLogP6.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-tert-butyl-4-octoxyphenyl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
[2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone
CID 171060871
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
4-benzoyl-3-butoxybenzoic acid
CID 21440121
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
dodecyl 2-(3-tert-butyl-4-hydroxyphenoxy)acetate
CID 20717503

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-octoxyphenyl)-phenylmethanone?
The IUPAC name of (2-tert-butyl-4-octoxyphenyl)-phenylmethanone (CID 151939018) is (2-tert-butyl-4-octoxyphenyl)-phenylmethanone.
What is the SMILES notation for (2-tert-butyl-4-octoxyphenyl)-phenylmethanone?
The canonical SMILES for (2-tert-butyl-4-octoxyphenyl)-phenylmethanone is CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-octoxyphenyl)-phenylmethanone?
The InChIKey is TUGMFBNIDVIYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2/c1-5-6-7-8-9-13-18-27-21-16-17-22(23(19-21)25(2,3)4)24(26)20-14-11-10-12-15-20/h10-12,14-17,19H,5-9,13,18H2,1-4H3.
What are the key properties of (2-tert-butyl-4-octoxyphenyl)-phenylmethanone?
(2-tert-butyl-4-octoxyphenyl)-phenylmethanone has a molecular weight of 366.55 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-octoxyphenyl)-phenylmethanone is sourced from PubChem (CID 151939018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).