[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate

C45H43F9O13 — CID 58776328

IUPAC[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCCCCCOC1CCC(c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(OCCOCCOC(=O)C=C)c(C(F)(F)F)c4C(F)(F)F)c4c3OC(F)(F)O4)c(F)c2)CC1
InChIInChI=1S/C45H43F9O13/c1-3-35(55)62-20-8-6-5-7-19-60-28-12-9-26(10-13-28)27-11-14-29(31(46)25-27)41(57)65-34-16-15-30(39-40(34)67-45(53,54)66-39)42(58)64-33-18-17-32(37(43(47,48)49)38(33)44(50,51)52)61-23-21-59-22-24-63-36(56)4-2/h3-4,11,14-18,25-26,28H,1-2,5-10,12-13,19-24H2
InChIKeyNTXLZNPGQKZIJQ-UHFFFAOYSA-N
MW962.81 g/mol
LogP10.08
Rot. Bonds22

About [4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate

[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate (PubChem CID 58776328) has the molecular formula C45H43F9O13 and a molecular weight of 962.81 g/mol. Its IUPAC name is [4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate
PubChem CID58776328
Molecular FormulaC45H43F9O13
Molecular Weight962.81 g/mol
Exact Mass962.26
IUPAC Name[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCCCCCOC1CCC(c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(OCCOCCOC(=O)C=C)c(C(F)(F)F)c4C(F)(F)F)c4c3OC(F)(F)O4)c(F)c2)CC1
InChIInChI=1S/C45H43F9O13/c1-3-35(55)62-20-8-6-5-7-19-60-28-12-9-26(10-13-28)27-11-14-29(31(46)25-27)41(57)65-34-16-15-30(39-40(34)67-45(53,54)66-39)42(58)64-33-18-17-32(37(43(47,48)49)38(33)44(50,51)52)61-23-21-59-22-24-63-36(56)4-2/h3-4,11,14-18,25-26,28H,1-2,5-10,12-13,19-24H2
InChIKeyNTXLZNPGQKZIJQ-UHFFFAOYSA-N
XLogP10.08
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.81
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate?
The IUPAC name of [4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate (CID 58776328) is [4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for [4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for [4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate is C=CC(=O)OCCCCCCOC1CCC(c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(OCCOCCOC(=O)C=C)c(C(F)(F)F)c4C(F)(F)F)c4c3OC(F)(F)O4)c(F)c2)CC1.
What is the InChIKey of [4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate?
The InChIKey is NTXLZNPGQKZIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F9O13/c1-3-35(55)62-20-8-6-5-7-19-60-28-12-9-26(10-13-28)27-11-14-29(31(46)25-27)41(57)65-34-16-15-30(39-40(34)67-45(53,54)66-39)42(58)64-33-18-17-32(37(43(47,48)49)38(33)44(50,51)52)61-23-21-59-22-24-63-36(56)4-2/h3-4,11,14-18,25-26,28H,1-2,5-10,12-13,19-24H2.
What are the key properties of [4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate?
[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate has a molecular weight of 962.81 g/mol, XLogP of 10.08, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 58776328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).