[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate

C25H26O3 — CID 22081614

IUPAC[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate
SMILESCCC(CC)(c1ccc(OC)cc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26O3/c1-4-25(5-2,20-11-15-22(27-3)16-12-20)21-13-17-23(18-14-21)28-24(26)19-9-7-6-8-10-19/h6-18H,4-5H2,1-3H3
InChIKeyDEBXOKXAOLQXEY-UHFFFAOYSA-N
MW374.48 g/mol
LogP6.02
Rot. Bonds7

About [4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate

[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate (PubChem CID 22081614) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is [4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate
PubChem CID22081614
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate
SMILESCCC(CC)(c1ccc(OC)cc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26O3/c1-4-25(5-2,20-11-15-22(27-3)16-12-20)21-13-17-23(18-14-21)28-24(26)19-9-7-6-8-10-19/h6-18H,4-5H2,1-3H3
InChIKeyDEBXOKXAOLQXEY-UHFFFAOYSA-N
XLogP6.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
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
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one
CID 159781668
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
phenyl 4-tert-butylbenzoate
CID 733785
(4-chlorophenyl) 4-methoxybenzoate
CID 532395

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate?
The IUPAC name of [4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate (CID 22081614) is [4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate.
What is the SMILES notation for [4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate?
The canonical SMILES for [4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate is CCC(CC)(c1ccc(OC)cc1)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate?
The InChIKey is DEBXOKXAOLQXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-4-25(5-2,20-11-15-22(27-3)16-12-20)21-13-17-23(18-14-21)28-24(26)19-9-7-6-8-10-19/h6-18H,4-5H2,1-3H3.
What are the key properties of [4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate?
[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate has a molecular weight of 374.48 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate is sourced from PubChem (CID 22081614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).