3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile

C19H18FNO2 — CID 54196129

IUPAC3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
SMILESCOc1cc(C(C)C)c(C=CC#N)c(-c2ccc(F)cc2)c1O
InChIInChI=1S/C19H18FNO2/c1-12(2)16-11-17(23-3)19(22)18(15(16)5-4-10-21)13-6-8-14(20)9-7-13/h4-9,11-12,22H,1-3H3
InChIKeyPLXQTIRHVYDKMN-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.87
Rot. Bonds4

About 3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile

3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile (PubChem CID 54196129) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
PubChem CID54196129
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
SMILESCOc1cc(C(C)C)c(C=CC#N)c(-c2ccc(F)cc2)c1O
InChIInChI=1S/C19H18FNO2/c1-12(2)16-11-17(23-3)19(22)18(15(16)5-4-10-21)13-6-8-14(20)9-7-13/h4-9,11-12,22H,1-3H3
InChIKeyPLXQTIRHVYDKMN-UHFFFAOYSA-N
XLogP4.87
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
CID 54555875
(E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile
CID 22404332
3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile
CID 54452310
(E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
CID 22404356
(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile
CID 22404307
2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde
CID 23352384
4-chloro-2-(4-fluorophenyl)-3-hydroxy-6-propan-2-ylbenzaldehyde
CID 23352465
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 169484546
4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenol
CID 58077888
3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde
CID 23352439
(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal
CID 22404267
(E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 22404247

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
The IUPAC name of 3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile (CID 54196129) is 3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile is COc1cc(C(C)C)c(C=CC#N)c(-c2ccc(F)cc2)c1O.
What is the InChIKey of 3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
The InChIKey is PLXQTIRHVYDKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-12(2)16-11-17(23-3)19(22)18(15(16)5-4-10-21)13-6-8-14(20)9-7-13/h4-9,11-12,22H,1-3H3.
What are the key properties of 3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile has a molecular weight of 311.36 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile is sourced from PubChem (CID 54196129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).