[10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate

C47H42O6 — CID 123497977

IUPAC[10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)-c3cc(OC(=O)c5ccc(-c6ccc(CCC)cc6)cc5)ccc3OC(C)CO4)cc2)cc1
InChIInChI=1S/C47H42O6/c1-4-6-32-8-12-34(13-9-32)36-16-20-38(21-17-36)46(48)52-40-24-26-44-42(28-40)43-29-41(25-27-45(43)51-31(3)30-50-44)53-47(49)39-22-18-37(19-23-39)35-14-10-33(7-5-2)11-15-35/h8-29,31H,4-7,30H2,1-3H3
InChIKeyLPOTTXMNKJYZGD-UHFFFAOYSA-N
MW702.85 g/mol
LogP11.19
Rot. Bonds10

About [10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate

[10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate (PubChem CID 123497977) has the molecular formula C47H42O6 and a molecular weight of 702.85 g/mol. Its IUPAC name is [10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate.

Molecular Properties

Compound Name[10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate
PubChem CID123497977
Molecular FormulaC47H42O6
Molecular Weight702.85 g/mol
Exact Mass702.30
IUPAC Name[10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)-c3cc(OC(=O)c5ccc(-c6ccc(CCC)cc6)cc5)ccc3OC(C)CO4)cc2)cc1
InChIInChI=1S/C47H42O6/c1-4-6-32-8-12-34(13-9-32)36-16-20-38(21-17-36)46(48)52-40-24-26-44-42(28-40)43-29-41(25-27-45(43)51-31(3)30-50-44)53-47(49)39-22-18-37(19-23-39)35-14-10-33(7-5-2)11-15-35/h8-29,31H,4-7,30H2,1-3H3
InChIKeyLPOTTXMNKJYZGD-UHFFFAOYSA-N
XLogP11.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate 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 [10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate?
The IUPAC name of [10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate (CID 123497977) is [10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate.
What is the SMILES notation for [10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate?
The canonical SMILES for [10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate is CCCc1ccc(-c2ccc(C(=O)Oc3ccc4c(c3)-c3cc(OC(=O)c5ccc(-c6ccc(CCC)cc6)cc5)ccc3OC(C)CO4)cc2)cc1.
What is the InChIKey of [10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate?
The InChIKey is LPOTTXMNKJYZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42O6/c1-4-6-32-8-12-34(13-9-32)36-16-20-38(21-17-36)46(48)52-40-24-26-44-42(28-40)43-29-41(25-27-45(43)51-31(3)30-50-44)53-47(49)39-22-18-37(19-23-39)35-14-10-33(7-5-2)11-15-35/h8-29,31H,4-7,30H2,1-3H3.
What are the key properties of [10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate?
[10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate has a molecular weight of 702.85 g/mol, XLogP of 11.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-methyl-15-[4-(4-propylphenyl)benzoyl]oxy-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-4-yl] 4-(4-propylphenyl)benzoate is sourced from PubChem (CID 123497977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).