3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile

C18H15ClFNO2 — CID 3588353

IUPAC3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCCOc1cc(C=CC#N)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C18H15ClFNO2/c1-2-22-17-11-13(6-5-9-21)10-15(19)18(17)23-12-14-7-3-4-8-16(14)20/h3-8,10-11H,2,12H2,1H3
InChIKeyDPSOGGUPKRROCU-UHFFFAOYSA-N
MW331.77 g/mol
LogP4.99
Rot. Bonds6

About 3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile

3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 3588353) has the molecular formula C18H15ClFNO2 and a molecular weight of 331.77 g/mol. Its IUPAC name is 3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID3588353
Molecular FormulaC18H15ClFNO2
Molecular Weight331.77 g/mol
Exact Mass331.08
IUPAC Name3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCCOc1cc(C=CC#N)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C18H15ClFNO2/c1-2-22-17-11-13(6-5-9-21)10-15(19)18(17)23-12-14-7-3-4-8-16(14)20/h3-8,10-11H,2,12H2,1H3
InChIKeyDPSOGGUPKRROCU-UHFFFAOYSA-N
XLogP4.99
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4210585
3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707056
3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 883200
(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6055174
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydroxylamine
CID 20985091
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984005
(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2202175
(5E)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208942
5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1003291
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718662
(5E)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126218813
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 3588353) is 3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile is CCOc1cc(C=CC#N)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of 3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is DPSOGGUPKRROCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2/c1-2-22-17-11-13(6-5-9-21)10-15(19)18(17)23-12-14-7-3-4-8-16(14)20/h3-8,10-11H,2,12H2,1H3.
What are the key properties of 3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile?
3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 331.77 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 3588353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).