[6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate

C39H44F4N2O8 — CID 67924007

IUPAC[6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)F)nc2)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)F)nc2)cc1
InChIInChI=1S/C20H23F2NO4.C19H21F2NO4/c1-2-3-4-5-6-13-25-16-9-7-15(8-10-16)19(24)26-17-11-12-18(23-14-17)27-20(21)22;1-2-3-4-5-12-24-15-8-6-14(7-9-15)18(23)25-16-10-11-17(22-13-16)26-19(20)21/h7-12,14,20H,2-6,13H2,1H3;6-11,13,19H,2-5,12H2,1H3
InChIKeyGMHWWRBLMNVCPU-UHFFFAOYSA-N
MW744.78 g/mol
LogP10.11
Rot. Bonds21

About [6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate

[6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate (PubChem CID 67924007) has the molecular formula C39H44F4N2O8 and a molecular weight of 744.78 g/mol. Its IUPAC name is [6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate
PubChem CID67924007
Molecular FormulaC39H44F4N2O8
Molecular Weight744.78 g/mol
Exact Mass744.30
IUPAC Name[6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)F)nc2)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)F)nc2)cc1
InChIInChI=1S/C20H23F2NO4.C19H21F2NO4/c1-2-3-4-5-6-13-25-16-9-7-15(8-10-16)19(24)26-17-11-12-18(23-14-17)27-20(21)22;1-2-3-4-5-12-24-15-8-6-14(7-9-15)18(23)25-16-10-11-17(22-13-16)26-19(20)21/h7-12,14,20H,2-6,13H2,1H3;6-11,13,19H,2-5,12H2,1H3
InChIKeyGMHWWRBLMNVCPU-UHFFFAOYSA-N
XLogP10.11
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.78
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate?
The IUPAC name of [6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate (CID 67924007) is [6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate.
What is the SMILES notation for [6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate?
The canonical SMILES for [6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)F)nc2)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)F)nc2)cc1.
What is the InChIKey of [6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate?
The InChIKey is GMHWWRBLMNVCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO4.C19H21F2NO4/c1-2-3-4-5-6-13-25-16-9-7-15(8-10-16)19(24)26-17-11-12-18(23-14-17)27-20(21)22;1-2-3-4-5-12-24-15-8-6-14(7-9-15)18(23)25-16-10-11-17(22-13-16)26-19(20)21/h7-12,14,20H,2-6,13H2,1H3;6-11,13,19H,2-5,12H2,1H3.
What are the key properties of [6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate?
[6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate has a molecular weight of 744.78 g/mol, XLogP of 10.11, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(difluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(difluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate is sourced from PubChem (CID 67924007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).