1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate

C33H30ClF3IN3O7 — CID 68721513

IUPAC1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate
SMILESCC(OC(=O)CCOc1ccccc1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)OC(=O)OC1(I)CCCCC1
InChIInChI=1S/C33H30ClF3IN3O7/c1-20(47-31(44)48-32(38)13-6-3-7-14-32)46-29(42)12-15-45-27-9-5-4-8-26(27)41(2)30(43)21-10-11-25(34)23(16-21)24-19-40-28(33(35,36)37)17-22(24)18-39/h4-5,8-11,16-17,19-20H,3,6-7,12-15H2,1-2H3
InChIKeyOTVNWYUJTWZAGQ-UHFFFAOYSA-N
MW799.97 g/mol
LogP8.48
Rot. Bonds10

About 1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate

1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate (PubChem CID 68721513) has the molecular formula C33H30ClF3IN3O7 and a molecular weight of 799.97 g/mol. Its IUPAC name is 1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate.

Molecular Properties

Compound Name1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate
PubChem CID68721513
Molecular FormulaC33H30ClF3IN3O7
Molecular Weight799.97 g/mol
Exact Mass799.08
IUPAC Name1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate
SMILESCC(OC(=O)CCOc1ccccc1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)OC(=O)OC1(I)CCCCC1
InChIInChI=1S/C33H30ClF3IN3O7/c1-20(47-31(44)48-32(38)13-6-3-7-14-32)46-29(42)12-15-45-27-9-5-4-8-26(27)41(2)30(43)21-10-11-25(34)23(16-21)24-19-40-28(33(35,36)37)17-22(24)18-39/h4-5,8-11,16-17,19-20H,3,6-7,12-15H2,1-2H3
InChIKeyOTVNWYUJTWZAGQ-UHFFFAOYSA-N
XLogP8.48
TPSA128.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.97
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate?
The IUPAC name of 1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate (CID 68721513) is 1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate.
What is the SMILES notation for 1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate?
The canonical SMILES for 1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate is CC(OC(=O)CCOc1ccccc1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)OC(=O)OC1(I)CCCCC1.
What is the InChIKey of 1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate?
The InChIKey is OTVNWYUJTWZAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3IN3O7/c1-20(47-31(44)48-32(38)13-6-3-7-14-32)46-29(42)12-15-45-27-9-5-4-8-26(27)41(2)30(43)21-10-11-25(34)23(16-21)24-19-40-28(33(35,36)37)17-22(24)18-39/h4-5,8-11,16-17,19-20H,3,6-7,12-15H2,1-2H3.
What are the key properties of 1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate?
1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate has a molecular weight of 799.97 g/mol, XLogP of 8.48, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate is sourced from PubChem (CID 68721513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).