(4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate

C24H32O4 — CID 2071868

IUPAC(4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
SMILESCCCCOc1ccc(CCC(=O)Oc2ccc(C(C)C)cc2)cc1OCC
InChIInChI=1S/C24H32O4/c1-5-7-16-27-22-14-8-19(17-23(22)26-6-2)9-15-24(25)28-21-12-10-20(11-13-21)18(3)4/h8,10-14,17-18H,5-7,9,15-16H2,1-4H3
InChIKeyVZUFEPQCSBZGII-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.93
Rot. Bonds11

About (4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate

(4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate (PubChem CID 2071868) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
PubChem CID2071868
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
SMILESCCCCOc1ccc(CCC(=O)Oc2ccc(C(C)C)cc2)cc1OCC
InChIInChI=1S/C24H32O4/c1-5-7-16-27-22-14-8-19(17-23(22)26-6-2)9-15-24(25)28-21-12-10-20(11-13-21)18(3)4/h8,10-14,17-18H,5-7,9,15-16H2,1-4H3
InChIKeyVZUFEPQCSBZGII-UHFFFAOYSA-N
XLogP5.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071877
[4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 19237022
(4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate
CID 19221915
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071888
methyl 3-(3-ethoxy-4-propan-2-yloxyphenyl)propanoate
CID 82186161
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 19237025
2-(4-butoxy-3-ethoxyphenyl)ethanamine
CID 20982697
(4-phenylphenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 19221602
3-(4-butoxy-3-ethoxyphenyl)-N-(2,5-dimethylphenyl)propanamide
CID 2071769
3-(3,4-diethoxyphenyl)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 30389269
1-(4-butoxy-3-ethoxyphenyl)butan-2-one
CID 82160747
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The IUPAC name of (4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate (CID 2071868) is (4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate.
What is the SMILES notation for (4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The canonical SMILES for (4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate is CCCCOc1ccc(CCC(=O)Oc2ccc(C(C)C)cc2)cc1OCC.
What is the InChIKey of (4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The InChIKey is VZUFEPQCSBZGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-5-7-16-27-22-14-8-19(17-23(22)26-6-2)9-15-24(25)28-21-12-10-20(11-13-21)18(3)4/h8,10-14,17-18H,5-7,9,15-16H2,1-4H3.
What are the key properties of (4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate?
(4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate has a molecular weight of 384.52 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate is sourced from PubChem (CID 2071868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).