[4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate

C46H42F6O12 — CID 58309236

IUPAC[4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(O)CCCOC(=O)C=C)c(C)c3C(F)(F)F)cc2C(=O)OCc2ccccc2)c(C)c1C(F)(F)F
InChIInChI=1S/C46H42F6O12/c1-5-38(54)60-23-11-10-22-59-37-21-19-32(28(4)41(37)46(50,51)52)43(57)64-36-20-16-30(25-34(36)42(56)62-26-29-13-8-7-9-14-29)63-44(58)33-18-17-31(27(3)40(33)45(47,48)49)35(53)15-12-24-61-39(55)6-2/h5-9,13-14,16-21,25,35,53H,1-2,10-12,15,22-24,26H2,3-4H3
InChIKeyVTCUJJJPVKSOJY-UHFFFAOYSA-N
MW900.82 g/mol
LogP9.57
Rot. Bonds20

About [4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate

[4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate (PubChem CID 58309236) has the molecular formula C46H42F6O12 and a molecular weight of 900.82 g/mol. Its IUPAC name is [4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate
PubChem CID58309236
Molecular FormulaC46H42F6O12
Molecular Weight900.82 g/mol
Exact Mass900.26
IUPAC Name[4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(O)CCCOC(=O)C=C)c(C)c3C(F)(F)F)cc2C(=O)OCc2ccccc2)c(C)c1C(F)(F)F
InChIInChI=1S/C46H42F6O12/c1-5-38(54)60-23-11-10-22-59-37-21-19-32(28(4)41(37)46(50,51)52)43(57)64-36-20-16-30(25-34(36)42(56)62-26-29-13-8-7-9-14-29)63-44(58)33-18-17-31(27(3)40(33)45(47,48)49)35(53)15-12-24-61-39(55)6-2/h5-9,13-14,16-21,25,35,53H,1-2,10-12,15,22-24,26H2,3-4H3
InChIKeyVTCUJJJPVKSOJY-UHFFFAOYSA-N
XLogP9.57
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.82
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)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 [4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate?
The IUPAC name of [4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate (CID 58309236) is [4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate?
The canonical SMILES for [4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(O)CCCOC(=O)C=C)c(C)c3C(F)(F)F)cc2C(=O)OCc2ccccc2)c(C)c1C(F)(F)F.
What is the InChIKey of [4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate?
The InChIKey is VTCUJJJPVKSOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42F6O12/c1-5-38(54)60-23-11-10-22-59-37-21-19-32(28(4)41(37)46(50,51)52)43(57)64-36-20-16-30(25-34(36)42(56)62-26-29-13-8-7-9-14-29)63-44(58)33-18-17-31(27(3)40(33)45(47,48)49)35(53)15-12-24-61-39(55)6-2/h5-9,13-14,16-21,25,35,53H,1-2,10-12,15,22-24,26H2,3-4H3.
What are the key properties of [4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate?
[4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate has a molecular weight of 900.82 g/mol, XLogP of 9.57, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 58309236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).