(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate

C32H38O3 — CID 67948737

IUPAC(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
SMILESC=CCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C32H38O3/c1-4-6-7-8-9-10-23-34-30-19-21-31(22-20-30)35-32(33)29-17-15-28(16-18-29)27-13-11-26(12-14-27)24-25(3)5-2/h4,11-22,25H,1,5-10,23-24H2,2-3H3
InChIKeyXZRMQJMVAYLOBN-UHFFFAOYSA-N
MW470.65 g/mol
LogP8.68
Rot. Bonds14

About (4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate

(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate (PubChem CID 67948737) has the molecular formula C32H38O3 and a molecular weight of 470.65 g/mol. Its IUPAC name is (4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
PubChem CID67948737
Molecular FormulaC32H38O3
Molecular Weight470.65 g/mol
Exact Mass470.28
IUPAC Name(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
SMILESC=CCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C32H38O3/c1-4-6-7-8-9-10-23-34-30-19-21-31(22-20-30)35-32(33)29-17-15-28(16-18-29)27-13-11-26(12-14-27)24-25(3)5-2/h4,11-22,25H,1,5-10,23-24H2,2-3H3
InChIKeyXZRMQJMVAYLOBN-UHFFFAOYSA-N
XLogP8.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815

Frequently Asked Questions

What is the IUPAC name of (4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
The IUPAC name of (4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate (CID 67948737) is (4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate.
What is the SMILES notation for (4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
The canonical SMILES for (4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate is C=CCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CC(C)CC)cc3)cc2)cc1.
What is the InChIKey of (4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
The InChIKey is XZRMQJMVAYLOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O3/c1-4-6-7-8-9-10-23-34-30-19-21-31(22-20-30)35-32(33)29-17-15-28(16-18-29)27-13-11-26(12-14-27)24-25(3)5-2/h4,11-22,25H,1,5-10,23-24H2,2-3H3.
What are the key properties of (4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate?
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate has a molecular weight of 470.65 g/mol, XLogP of 8.68, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate is sourced from PubChem (CID 67948737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).