[4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate

C42H33F7O12 — CID 58309130

IUPAC[4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(O)CCCOC(=O)C=C)c(F)c3F)cc2C(=O)OCc2cc(F)c(F)c(F)c2)c(F)c1F
InChIInChI=1S/C42H33F7O12/c1-3-33(51)57-16-6-5-15-56-32-14-12-26(37(47)39(32)49)42(55)61-31-13-9-23(20-27(31)40(53)59-21-22-18-28(43)38(48)29(44)19-22)60-41(54)25-11-10-24(35(45)36(25)46)30(50)8-7-17-58-34(52)4-2/h3-4,9-14,18-20,30,50H,1-2,5-8,15-17,21H2
InChIKeyQANRUOOEOQSJJK-UHFFFAOYSA-N
MW862.70 g/mol
LogP7.89
Rot. Bonds20

About [4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate

[4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate (PubChem CID 58309130) has the molecular formula C42H33F7O12 and a molecular weight of 862.70 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate
PubChem CID58309130
Molecular FormulaC42H33F7O12
Molecular Weight862.70 g/mol
Exact Mass862.19
IUPAC Name[4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(O)CCCOC(=O)C=C)c(F)c3F)cc2C(=O)OCc2cc(F)c(F)c(F)c2)c(F)c1F
InChIInChI=1S/C42H33F7O12/c1-3-33(51)57-16-6-5-15-56-32-14-12-26(37(47)39(32)49)42(55)61-31-13-9-23(20-27(31)40(53)59-21-22-18-28(43)38(48)29(44)19-22)60-41(54)25-11-10-24(35(45)36(25)46)30(50)8-7-17-58-34(52)4-2/h3-4,9-14,18-20,30,50H,1-2,5-8,15-17,21H2
InChIKeyQANRUOOEOQSJJK-UHFFFAOYSA-N
XLogP7.89
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.70
LogP ≤ 57.89
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': 'halogenated_ring_2', '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-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate?
The IUPAC name of [4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate (CID 58309130) is [4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate.
What is the SMILES notation for [4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate?
The canonical SMILES for [4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(O)CCCOC(=O)C=C)c(F)c3F)cc2C(=O)OCc2cc(F)c(F)c(F)c2)c(F)c1F.
What is the InChIKey of [4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate?
The InChIKey is QANRUOOEOQSJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33F7O12/c1-3-33(51)57-16-6-5-15-56-32-14-12-26(37(47)39(32)49)42(55)61-31-13-9-23(20-27(31)40(53)59-21-22-18-28(43)38(48)29(44)19-22)60-41(54)25-11-10-24(35(45)36(25)46)30(50)8-7-17-58-34(52)4-2/h3-4,9-14,18-20,30,50H,1-2,5-8,15-17,21H2.
What are the key properties of [4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate?
[4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate has a molecular weight of 862.70 g/mol, XLogP of 7.89, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-3-[(3,4,5-trifluorophenyl)methoxycarbonyl]phenyl] 2,3-difluoro-4-(1-hydroxy-4-prop-2-enoyloxybutyl)benzoate is sourced from PubChem (CID 58309130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).