ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate

C34H37F4NO5 — CID 123406593

About ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate

ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate (PubChem CID 123406593) has the molecular formula C34H37F4NO5 and a molecular weight of 615.66 g/mol. Its IUPAC name is ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate
• PubChem CID: 123406593
• Molecular Formula: C34H37F4NO5
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.26
• IUPAC Name: ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate
• SMILES: CCOC(=O)C1C2c3cc(CC)c(OCc4cc(-c5cnc(OCCC(C)(C)O)cc5C(F)(F)F)ccc4F)cc3CC12C
• InChI: InChI=1S/C34H37F4NO5/c1-6-19-13-23-21(16-33(5)29(23)30(33)31(40)42-7-2)14-27(19)44-18-22-12-20(8-9-26(22)35)24-17-39-28(15-25(24)34(36,37)38)43-11-10-32(3,4)41/h8-9,12-15,17,29-30,41H,6-7,10-11,16,18H2,1-5H3
• InChIKey: NFKOGQSYTGGYEO-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate?

The IUPAC name of ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate (CID 123406593) is ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate.

What is the SMILES notation for ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate?

The canonical SMILES for ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate is CCOC(=O)C1C2c3cc(CC)c(OCc4cc(-c5cnc(OCCC(C)(C)O)cc5C(F)(F)F)ccc4F)cc3CC12C.

What is the InChIKey of ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate?

The InChIKey is NFKOGQSYTGGYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4NO5/c1-6-19-13-23-21(16-33(5)29(23)30(33)31(40)42-7-2)14-27(19)44-18-22-12-20(8-9-26(22)35)24-17-39-28(15-25(24)34(36,37)38)43-11-10-32(3,4)41/h8-9,12-15,17,29-30,41H,6-7,10-11,16,18H2,1-5H3.

What are the key properties of ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate?

ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate has a molecular weight of 615.66 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate is sourced from PubChem (CID 123406593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).