[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate

C25H34O3 — CID 145094437

IUPAC[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H34O3/c1-8-9-18(2)23(26)27-21-14-10-19(11-15-21)25(6,7)20-12-16-22(17-13-20)28-24(3,4)5/h10-18H,8-9H2,1-7H3
InChIKeyVJUWASJVTXOLKF-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.53
Rot. Bonds7

About [4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate

[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate (PubChem CID 145094437) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is [4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate.

Molecular Properties

Compound Name[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate
PubChem CID145094437
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H34O3/c1-8-9-18(2)23(26)27-21-14-10-19(11-15-21)25(6,7)20-12-16-22(17-13-20)28-24(3,4)5/h10-18H,8-9H2,1-7H3
InChIKeyVJUWASJVTXOLKF-UHFFFAOYSA-N
XLogP6.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.53
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

1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 134419560
[4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate
CID 122522982
[4-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenylethyl]phenyl] 2-methylpropanoate
CID 122522972
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
2,2-dimethyl-1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]butan-1-one
CID 70658144
(3,4-dichlorophenyl) 2-methylpentanoate
CID 91695915
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate
CID 152566620
(4-carbamoylphenyl) 2-methyloctanoate
CID 175295976
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
[4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate
CID 130222536
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate?
The IUPAC name of [4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate (CID 145094437) is [4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate.
What is the SMILES notation for [4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate?
The canonical SMILES for [4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate is CCCC(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate?
The InChIKey is VJUWASJVTXOLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-8-9-18(2)23(26)27-21-14-10-19(11-15-21)25(6,7)20-12-16-22(17-13-20)28-24(3,4)5/h10-18H,8-9H2,1-7H3.
What are the key properties of [4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate?
[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate has a molecular weight of 382.54 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate is sourced from PubChem (CID 145094437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).