[6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate

C44H31F3O6 — CID 11456792

IUPAC[6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)c3c2C2c4ccccc4C3(Cc3ccc(C(F)(F)F)cc3)c3ccccc32)cc1
InChIInChI=1S/C44H31F3O6/c1-50-30-19-13-27(14-20-30)41(48)52-36-23-24-37(53-42(49)28-15-21-31(51-2)22-16-28)40-39(36)38-32-7-3-5-9-34(32)43(40,35-10-6-4-8-33(35)38)25-26-11-17-29(18-12-26)44(45,46)47/h3-24,38H,25H2,1-2H3
InChIKeyNZAPBOKGBSWQKY-UHFFFAOYSA-N
MW712.72 g/mol
LogP9.55
Rot. Bonds8

About [6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate

[6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate (PubChem CID 11456792) has the molecular formula C44H31F3O6 and a molecular weight of 712.72 g/mol. Its IUPAC name is [6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate
PubChem CID11456792
Molecular FormulaC44H31F3O6
Molecular Weight712.72 g/mol
Exact Mass712.21
IUPAC Name[6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)c3c2C2c4ccccc4C3(Cc3ccc(C(F)(F)F)cc3)c3ccccc32)cc1
InChIInChI=1S/C44H31F3O6/c1-50-30-19-13-27(14-20-30)41(48)52-36-23-24-37(53-42(49)28-15-21-31(51-2)22-16-28)40-39(36)38-32-7-3-5-9-34(32)43(40,35-10-6-4-8-33(35)38)25-26-11-17-29(18-12-26)44(45,46)47/h3-24,38H,25H2,1-2H3
InChIKeyNZAPBOKGBSWQKY-UHFFFAOYSA-N
XLogP9.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.72
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 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 [6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate?
The IUPAC name of [6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate (CID 11456792) is [6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate.
What is the SMILES notation for [6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate?
The canonical SMILES for [6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)c3c2C2c4ccccc4C3(Cc3ccc(C(F)(F)F)cc3)c3ccccc32)cc1.
What is the InChIKey of [6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate?
The InChIKey is NZAPBOKGBSWQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31F3O6/c1-50-30-19-13-27(14-20-30)41(48)52-36-23-24-37(53-42(49)28-15-21-31(51-2)22-16-28)40-39(36)38-32-7-3-5-9-34(32)43(40,35-10-6-4-8-33(35)38)25-26-11-17-29(18-12-26)44(45,46)47/h3-24,38H,25H2,1-2H3.
What are the key properties of [6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate?
[6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate has a molecular weight of 712.72 g/mol, XLogP of 9.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate is sourced from PubChem (CID 11456792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).