[7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate

C51H36F6O20 — CID 58776415

IUPAC[7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c5c4OC(F)(F)O5)c4c3OC(F)(F)O4)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C51H36F6O20/c1-3-37(58)66-25-7-5-23-64-29-13-9-27(10-14-29)45(60)68-33-19-17-31(39-41(33)74-49(52,53)72-39)47(62)70-35-21-22-36(44-43(35)76-51(56,57)77-44)71-48(63)32-18-20-34(42-40(32)73-50(54,55)75-42)69-46(61)28-11-15-30(16-12-28)65-24-6-8-26-67-38(59)4-2/h3-4,9-22H,1-2,5-8,23-26H2
InChIKeyBAWQQXAJQRRVAY-UHFFFAOYSA-N
MW1082.82 g/mol
LogP9.30
Rot. Bonds22

About [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate

[7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate (PubChem CID 58776415) has the molecular formula C51H36F6O20 and a molecular weight of 1082.82 g/mol. Its IUPAC name is [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name[7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate
PubChem CID58776415
Molecular FormulaC51H36F6O20
Molecular Weight1082.82 g/mol
Exact Mass1082.17
IUPAC Name[7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c5c4OC(F)(F)O5)c4c3OC(F)(F)O4)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C51H36F6O20/c1-3-37(58)66-25-7-5-23-64-29-13-9-27(10-14-29)45(60)68-33-19-17-31(39-41(33)74-49(52,53)72-39)47(62)70-35-21-22-36(44-43(35)76-51(56,57)77-44)71-48(63)32-18-20-34(42-40(32)73-50(54,55)75-42)69-46(61)28-11-15-30(16-12-28)65-24-6-8-26-67-38(59)4-2/h3-4,9-22H,1-2,5-8,23-26H2
InChIKeyBAWQQXAJQRRVAY-UHFFFAOYSA-N
XLogP9.30
TPSA231.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.82
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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'}

Analyze [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate?
The IUPAC name of [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate (CID 58776415) is [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c5c4OC(F)(F)O5)c4c3OC(F)(F)O4)c3c2OC(F)(F)O3)cc1.
What is the InChIKey of [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate?
The InChIKey is BAWQQXAJQRRVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36F6O20/c1-3-37(58)66-25-7-5-23-64-29-13-9-27(10-14-29)45(60)68-33-19-17-31(39-41(33)74-49(52,53)72-39)47(62)70-35-21-22-36(44-43(35)76-51(56,57)77-44)71-48(63)32-18-20-34(42-40(32)73-50(54,55)75-42)69-46(61)28-11-15-30(16-12-28)65-24-6-8-26-67-38(59)4-2/h3-4,9-22H,1-2,5-8,23-26H2.
What are the key properties of [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate?
[7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate has a molecular weight of 1082.82 g/mol, XLogP of 9.30, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carbonyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 58776415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).