(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate

C33H40O4 — CID 67948267

IUPAC(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
SMILESC=CCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C33H40O4/c1-4-6-7-8-9-10-11-24-35-30-20-22-32(23-21-30)37-33(34)29-14-12-27(13-15-29)28-16-18-31(19-17-28)36-25-26(3)5-2/h4,12-23,26H,1,5-11,24-25H2,2-3H3
InChIKeyDLFDFEIJMVBAEW-UHFFFAOYSA-N
MW500.68 g/mol
LogP8.90
Rot. Bonds16

About (4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate

(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate (PubChem CID 67948267) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is (4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate.

Molecular Properties

Compound Name(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
PubChem CID67948267
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Name(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
SMILESC=CCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C33H40O4/c1-4-6-7-8-9-10-11-24-35-30-20-22-32(23-21-30)37-33(34)29-14-12-27(13-15-29)28-16-18-31(19-17-28)36-25-26(3)5-2/h4,12-23,26H,1,5-11,24-25H2,2-3H3
InChIKeyDLFDFEIJMVBAEW-UHFFFAOYSA-N
XLogP8.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate with MolForge

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Related Compounds

[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[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-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-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
[4-(2-methylbutoxy)phenyl] 3-chloro-4-(4-undec-10-enoxybenzoyl)oxybenzoate
CID 67732326

Frequently Asked Questions

What is the IUPAC name of (4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate?
The IUPAC name of (4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate (CID 67948267) is (4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate.
What is the SMILES notation for (4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate?
The canonical SMILES for (4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate is C=CCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCC(C)CC)cc3)cc2)cc1.
What is the InChIKey of (4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate?
The InChIKey is DLFDFEIJMVBAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O4/c1-4-6-7-8-9-10-11-24-35-30-20-22-32(23-21-30)37-33(34)29-14-12-27(13-15-29)28-16-18-31(19-17-28)36-25-26(3)5-2/h4,12-23,26H,1,5-11,24-25H2,2-3H3.
What are the key properties of (4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate?
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate has a molecular weight of 500.68 g/mol, XLogP of 8.90, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate is sourced from PubChem (CID 67948267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).