[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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate

C93H89F9O25 — CID 123687992

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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate
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.C=CC(=O)OCCCOc1cc(C)c(C(=O)Oc2ccc(OC(=O)c3c(C)cc(C(O)CCOC(=O)C=C)c(C)c3C)cc2C(=O)OCc2ccc(OC(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C47H47F3O13.C46H42F6O12/c1-9-40(52)58-20-11-19-57-39-23-27(4)43(31(8)29(39)6)46(56)62-38-17-16-34(24-36(38)44(54)60-25-32-12-14-33(15-13-32)63-47(48,49)50)61-45(55)42-26(3)22-35(28(5)30(42)7)37(51)18-21-59-41(53)10-2;1-5-38(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/h9-10,12-17,22-24,37,51H,1-2,11,18-21,25H2,3-8H3;5-9,13-14,16-21,25,35,53H,1-2,10-12,15,22-24,26H2,3-4H3
InChIKeyBCSDMROHIGJSNY-UHFFFAOYSA-N
MW1777.69 g/mol
LogP18.45
Rot. Bonds39

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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate

[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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate (PubChem CID 123687992) has the molecular formula C93H89F9O25 and a molecular weight of 1777.69 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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate.

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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate
PubChem CID123687992
Molecular FormulaC93H89F9O25
Molecular Weight1777.69 g/mol
Exact Mass1776.55
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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate
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.C=CC(=O)OCCCOc1cc(C)c(C(=O)Oc2ccc(OC(=O)c3c(C)cc(C(O)CCOC(=O)C=C)c(C)c3C)cc2C(=O)OCc2ccc(OC(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C47H47F3O13.C46H42F6O12/c1-9-40(52)58-20-11-19-57-39-23-27(4)43(31(8)29(39)6)46(56)62-38-17-16-34(24-36(38)44(54)60-25-32-12-14-33(15-13-32)63-47(48,49)50)61-45(55)42-26(3)22-35(28(5)30(42)7)37(51)18-21-59-41(53)10-2;1-5-38(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/h9-10,12-17,22-24,37,51H,1-2,11,18-21,25H2,3-8H3;5-9,13-14,16-21,25,35,53H,1-2,10-12,15,22-24,26H2,3-4H3
InChIKeyBCSDMROHIGJSNY-UHFFFAOYSA-N
XLogP18.45
TPSA331.15 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds39
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001777.69
LogP ≤ 518.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate with MolForge

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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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate?
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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate (CID 123687992) 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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate.
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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate?
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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate 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.C=CC(=O)OCCCOc1cc(C)c(C(=O)Oc2ccc(OC(=O)c3c(C)cc(C(O)CCOC(=O)C=C)c(C)c3C)cc2C(=O)OCc2ccc(OC(F)(F)F)cc2)c(C)c1C.
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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate?
The InChIKey is BCSDMROHIGJSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F3O13.C46H42F6O12/c1-9-40(52)58-20-11-19-57-39-23-27(4)43(31(8)29(39)6)46(56)62-38-17-16-34(24-36(38)44(54)60-25-32-12-14-33(15-13-32)63-47(48,49)50)61-45(55)42-26(3)22-35(28(5)30(42)7)37(51)18-21-59-41(53)10-2;1-5-38(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/h9-10,12-17,22-24,37,51H,1-2,11,18-21,25H2,3-8H3;5-9,13-14,16-21,25,35,53H,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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate?
[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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate has a molecular weight of 1777.69 g/mol, XLogP of 18.45, 39 rotatable bonds, 2 hydrogen bond donors, and 25 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;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate is sourced from PubChem (CID 123687992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).