[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate

C19H22O3 — CID 23010917

IUPAC[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
SMILESCCC(C)(C)c1ccc(OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H22O3/c1-5-19(2,3)15-8-12-17(13-9-15)22-18(20)14-6-10-16(21-4)11-7-14/h6-13H,5H2,1-4H3
InChIKeyVYODDCIWAPRDBH-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.60
Rot. Bonds5

About [4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate

[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate (PubChem CID 23010917) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
PubChem CID23010917
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
SMILESCCC(C)(C)c1ccc(OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H22O3/c1-5-19(2,3)15-8-12-17(13-9-15)22-18(20)14-6-10-16(21-4)11-7-14/h6-13H,5H2,1-4H3
InChIKeyVYODDCIWAPRDBH-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate 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

phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate
CID 22081614
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
3-O-[4-[2-[4-(4-acetylbenzoyl)oxyphenyl]butan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)butan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59832617
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 2937709

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate?
The IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate (CID 23010917) is [4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate is CCC(C)(C)c1ccc(OC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate?
The InChIKey is VYODDCIWAPRDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-5-19(2,3)15-8-12-17(13-9-15)22-18(20)14-6-10-16(21-4)11-7-14/h6-13H,5H2,1-4H3.
What are the key properties of [4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate?
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate has a molecular weight of 298.38 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate is sourced from PubChem (CID 23010917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).