trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate

C42H32F4O14 — CID 59181043

IUPACtrans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2c(F)cc(OC(=O)[C@H]3CCCC[C@@H]3C(=O)Oc3cc(F)c(OC(=O)c4ccc(OCOC(=O)C=C)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C42H32F4O14/c1-3-35(47)55-21-53-25-13-9-23(10-14-25)39(49)59-37-31(43)17-27(18-32(37)44)57-41(51)29-7-5-6-8-30(29)42(52)58-28-19-33(45)38(34(46)20-28)60-40(50)24-11-15-26(16-12-24)54-22-56-36(48)4-2/h3-4,9-20,29-30H,1-2,5-8,21-22H2/t29-,30-/m0/s1
InChIKeyNHETXNBNLYLFQP-KYJUHHDHSA-N
MW836.70 g/mol
LogP7.13
Rot. Bonds16

About trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate

trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate (PubChem CID 59181043) has the molecular formula C42H32F4O14 and a molecular weight of 836.70 g/mol. Its IUPAC name is trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate
PubChem CID59181043
Molecular FormulaC42H32F4O14
Molecular Weight836.70 g/mol
Exact Mass836.17
IUPAC Nametrans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2c(F)cc(OC(=O)[C@H]3CCCC[C@@H]3C(=O)Oc3cc(F)c(OC(=O)c4ccc(OCOC(=O)C=C)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C42H32F4O14/c1-3-35(47)55-21-53-25-13-9-23(10-14-25)39(49)59-37-31(43)17-27(18-32(37)44)57-41(51)29-7-5-6-8-30(29)42(52)58-28-19-33(45)38(34(46)20-28)60-40(50)24-11-15-26(16-12-24)54-22-56-36(48)4-2/h3-4,9-20,29-30H,1-2,5-8,21-22H2/t29-,30-/m0/s1
InChIKeyNHETXNBNLYLFQP-KYJUHHDHSA-N
XLogP7.13
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.70
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate?
The IUPAC name of trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate (CID 59181043) is trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate?
The canonical SMILES for trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate is C=CC(=O)OCOc1ccc(C(=O)Oc2c(F)cc(OC(=O)[C@H]3CCCC[C@@H]3C(=O)Oc3cc(F)c(OC(=O)c4ccc(OCOC(=O)C=C)cc4)c(F)c3)cc2F)cc1.
What is the InChIKey of trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate?
The InChIKey is NHETXNBNLYLFQP-KYJUHHDHSA-N. The full InChI is InChI=1S/C42H32F4O14/c1-3-35(47)55-21-53-25-13-9-23(10-14-25)39(49)59-37-31(43)17-27(18-32(37)44)57-41(51)29-7-5-6-8-30(29)42(52)58-28-19-33(45)38(34(46)20-28)60-40(50)24-11-15-26(16-12-24)54-22-56-36(48)4-2/h3-4,9-20,29-30H,1-2,5-8,21-22H2/t29-,30-/m0/s1.
What are the key properties of trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate?
trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate has a molecular weight of 836.70 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trans-bis[3,5-difluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] (1S,2S)-cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 59181043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).