(4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate

C29H34O2 — CID 22089464

IUPAC(4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate
SMILESCCCCCC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C29H34O2/c1-4-6-7-9-22(3)24-12-14-25(15-13-24)26-16-18-27(19-17-26)29(30)31-28-20-10-23(8-5-2)11-21-28/h10-22H,4-9H2,1-3H3
InChIKeyUYYRIUYPIUPVNP-UHFFFAOYSA-N
MW414.59 g/mol
LogP8.21
Rot. Bonds10

About (4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate

(4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate (PubChem CID 22089464) has the molecular formula C29H34O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is (4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate.

Molecular Properties

Compound Name(4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate
PubChem CID22089464
Molecular FormulaC29H34O2
Molecular Weight414.59 g/mol
Exact Mass414.26
IUPAC Name(4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate
SMILESCCCCCC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C29H34O2/c1-4-6-7-9-22(3)24-12-14-25(15-13-24)26-16-18-27(19-17-26)29(30)31-28-20-10-23(8-5-2)11-21-28/h10-22H,4-9H2,1-3H3
InChIKeyUYYRIUYPIUPVNP-UHFFFAOYSA-N
XLogP8.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539
[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 139715977
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(1-fluorodecoxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 19013928
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 67925803
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 15123955

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate?
The IUPAC name of (4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate (CID 22089464) is (4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate.
What is the SMILES notation for (4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate?
The canonical SMILES for (4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate is CCCCCC(C)c1ccc(-c2ccc(C(=O)Oc3ccc(CCC)cc3)cc2)cc1.
What is the InChIKey of (4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate?
The InChIKey is UYYRIUYPIUPVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O2/c1-4-6-7-9-22(3)24-12-14-25(15-13-24)26-16-18-27(19-17-26)29(30)31-28-20-10-23(8-5-2)11-21-28/h10-22H,4-9H2,1-3H3.
What are the key properties of (4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate?
(4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate has a molecular weight of 414.59 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate is sourced from PubChem (CID 22089464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).