[4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate

C29H29F3O5 — CID 14852498

IUPAC[4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate
SMILESC=CCOC(=O)c1ccc(OC(=O)c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1C(F)(F)F
InChIInChI=1S/C29H29F3O5/c1-3-8-36-27(34)22-6-5-21(13-23(22)29(30,31)32)37-26(33)20-4-7-25(35-2)24(12-20)28-14-17-9-18(15-28)11-19(10-17)16-28/h3-7,12-13,17-19H,1,8-11,14-16H2,2H3
InChIKeyIKMFYECMGFYWLZ-UHFFFAOYSA-N
MW514.54 g/mol
LogP6.74
Rot. Bonds7

About [4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate

[4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate (PubChem CID 14852498) has the molecular formula C29H29F3O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is [4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate
PubChem CID14852498
Molecular FormulaC29H29F3O5
Molecular Weight514.54 g/mol
Exact Mass514.20
IUPAC Name[4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate
SMILESC=CCOC(=O)c1ccc(OC(=O)c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1C(F)(F)F
InChIInChI=1S/C29H29F3O5/c1-3-8-36-27(34)22-6-5-21(13-23(22)29(30,31)32)37-26(33)20-4-7-25(35-2)24(12-20)28-14-17-9-18(15-28)11-19(10-17)16-28/h3-7,12-13,17-19H,1,8-11,14-16H2,2H3
InChIKeyIKMFYECMGFYWLZ-UHFFFAOYSA-N
XLogP6.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate?
The IUPAC name of [4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate (CID 14852498) is [4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate.
What is the SMILES notation for [4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate?
The canonical SMILES for [4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate is C=CCOC(=O)c1ccc(OC(=O)c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1C(F)(F)F.
What is the InChIKey of [4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate?
The InChIKey is IKMFYECMGFYWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O5/c1-3-8-36-27(34)22-6-5-21(13-23(22)29(30,31)32)37-26(33)20-4-7-25(35-2)24(12-20)28-14-17-9-18(15-28)11-19(10-17)16-28/h3-7,12-13,17-19H,1,8-11,14-16H2,2H3.
What are the key properties of [4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate?
[4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate has a molecular weight of 514.54 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-prop-2-enoxycarbonyl-3-(trifluoromethyl)phenyl] 3-(1-adamantyl)-4-methoxybenzoate is sourced from PubChem (CID 14852498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).