[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H19F4NO3 — CID 76660828

IUPAC[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C#N)=CC1C(C(=O)OCc2c(F)c(F)c(CCO)c(F)c2F)C1(C)C
InChIInChI=1S/C19H19F4NO3/c1-9(7-24)6-12-13(19(12,2)3)18(26)27-8-11-16(22)14(20)10(4-5-25)15(21)17(11)23/h6,12-13,25H,4-5,8H2,1-3H3
InChIKeyIOJMQUDHGRTQAD-UHFFFAOYSA-N
MW385.36 g/mol
LogP3.56
Rot. Bonds6

About [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 76660828) has the molecular formula C19H19F4NO3 and a molecular weight of 385.36 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID76660828
Molecular FormulaC19H19F4NO3
Molecular Weight385.36 g/mol
Exact Mass385.13
IUPAC Name[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C#N)=CC1C(C(=O)OCc2c(F)c(F)c(CCO)c(F)c2F)C1(C)C
InChIInChI=1S/C19H19F4NO3/c1-9(7-24)6-12-13(19(12,2)3)18(26)27-8-11-16(22)14(20)10(4-5-25)15(21)17(11)23/h6,12-13,25H,4-5,8H2,1-3H3
InChIKeyIOJMQUDHGRTQAD-UHFFFAOYSA-N
XLogP3.56
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 76660828) is [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(C#N)=CC1C(C(=O)OCc2c(F)c(F)c(CCO)c(F)c2F)C1(C)C.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is IOJMQUDHGRTQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO3/c1-9(7-24)6-12-13(19(12,2)3)18(26)27-8-11-16(22)14(20)10(4-5-25)15(21)17(11)23/h6,12-13,25H,4-5,8H2,1-3H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 385.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 76660828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).