2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol

C30H28F5NO4 — CID 155149058

IUPAC2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol
SMILESC=C1C=C2C(=CC1OCc1cc(-c3ccc(OCC(C)(F)C(F)(F)F)nc3C)ccc1F)CC1C2C1C1(O)CO1
InChIInChI=1S/C30H28F5NO4/c1-15-8-21-18(10-22-26(21)27(22)29(37)14-40-29)11-24(15)38-12-19-9-17(4-6-23(19)31)20-5-7-25(36-16(20)2)39-13-28(3,32)30(33,34)35/h4-9,11,22,24,26-27,37H,1,10,12-14H2,2-3H3
InChIKeyCOAGYLLVOAKWCQ-UHFFFAOYSA-N
MW561.55 g/mol
LogP6.16
Rot. Bonds8

About 2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol

2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol (PubChem CID 155149058) has the molecular formula C30H28F5NO4 and a molecular weight of 561.55 g/mol. Its IUPAC name is 2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol.

Molecular Properties

Compound Name2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol
PubChem CID155149058
Molecular FormulaC30H28F5NO4
Molecular Weight561.55 g/mol
Exact Mass561.19
IUPAC Name2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol
SMILESC=C1C=C2C(=CC1OCc1cc(-c3ccc(OCC(C)(F)C(F)(F)F)nc3C)ccc1F)CC1C2C1C1(O)CO1
InChIInChI=1S/C30H28F5NO4/c1-15-8-21-18(10-22-26(21)27(22)29(37)14-40-29)11-24(15)38-12-19-9-17(4-6-23(19)31)20-5-7-25(36-16(20)2)39-13-28(3,32)30(33,34)35/h4-9,11,22,24,26-27,37H,1,10,12-14H2,2-3H3
InChIKeyCOAGYLLVOAKWCQ-UHFFFAOYSA-N
XLogP6.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol?
The IUPAC name of 2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol (CID 155149058) is 2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol.
What is the SMILES notation for 2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol?
The canonical SMILES for 2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol is C=C1C=C2C(=CC1OCc1cc(-c3ccc(OCC(C)(F)C(F)(F)F)nc3C)ccc1F)CC1C2C1C1(O)CO1.
What is the InChIKey of 2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol?
The InChIKey is COAGYLLVOAKWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5NO4/c1-15-8-21-18(10-22-26(21)27(22)29(37)14-40-29)11-24(15)38-12-19-9-17(4-6-23(19)31)20-5-7-25(36-16(20)2)39-13-28(3,32)30(33,34)35/h4-9,11,22,24,26-27,37H,1,10,12-14H2,2-3H3.
What are the key properties of 2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol?
2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol has a molecular weight of 561.55 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol is sourced from PubChem (CID 155149058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).