[6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate

C38H30O4 — CID 59583968

IUPAC[6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CC)cc3)c3c2C2c4ccccc4C3c3ccccc32)cc1
InChIInChI=1S/C38H30O4/c1-3-23-13-17-25(18-14-23)37(39)41-31-21-22-32(42-38(40)26-19-15-24(4-2)16-20-26)36-34-29-11-7-5-9-27(29)33(35(31)36)28-10-6-8-12-30(28)34/h5-22,33-34H,3-4H2,1-2H3
InChIKeyQZHPKBGULDLPNW-UHFFFAOYSA-N
MW550.65 g/mol
LogP8.24
Rot. Bonds6

About [6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate

[6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate (PubChem CID 59583968) has the molecular formula C38H30O4 and a molecular weight of 550.65 g/mol. Its IUPAC name is [6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate
PubChem CID59583968
Molecular FormulaC38H30O4
Molecular Weight550.65 g/mol
Exact Mass550.21
IUPAC Name[6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CC)cc3)c3c2C2c4ccccc4C3c3ccccc32)cc1
InChIInChI=1S/C38H30O4/c1-3-23-13-17-25(18-14-23)37(39)41-31-21-22-32(42-38(40)26-19-15-24(4-2)16-20-26)36-34-29-11-7-5-9-27(29)33(35(31)36)28-10-6-8-12-30(28)34/h5-22,33-34H,3-4H2,1-2H3
InChIKeyQZHPKBGULDLPNW-UHFFFAOYSA-N
XLogP8.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate 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-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate?
The IUPAC name of [6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate (CID 59583968) is [6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate.
What is the SMILES notation for [6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate?
The canonical SMILES for [6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate is CCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CC)cc3)c3c2C2c4ccccc4C3c3ccccc32)cc1.
What is the InChIKey of [6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate?
The InChIKey is QZHPKBGULDLPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O4/c1-3-23-13-17-25(18-14-23)37(39)41-31-21-22-32(42-38(40)26-19-15-24(4-2)16-20-26)36-34-29-11-7-5-9-27(29)33(35(31)36)28-10-6-8-12-30(28)34/h5-22,33-34H,3-4H2,1-2H3.
What are the key properties of [6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate?
[6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate has a molecular weight of 550.65 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-ethylbenzoyl)oxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-ethylbenzoate is sourced from PubChem (CID 59583968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).