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

C21H22FNO3 — CID 54555875

IUPAC3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
SMILESCOc1c(OCCO)cc(C(C)C)c(C=CC#N)c1-c1ccc(F)cc1
InChIInChI=1S/C21H22FNO3/c1-14(2)18-13-19(26-12-11-24)21(25-3)20(17(18)5-4-10-23)15-6-8-16(22)9-7-15/h4-9,13-14,24H,11-12H2,1-3H3
InChIKeyZNDFBITVRVLCRF-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.53
Rot. Bonds7

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

3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile (PubChem CID 54555875) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
PubChem CID54555875
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
SMILESCOc1c(OCCO)cc(C(C)C)c(C=CC#N)c1-c1ccc(F)cc1
InChIInChI=1S/C21H22FNO3/c1-14(2)18-13-19(26-12-11-24)21(25-3)20(17(18)5-4-10-23)15-6-8-16(22)9-7-15/h4-9,13-14,24H,11-12H2,1-3H3
InChIKeyZNDFBITVRVLCRF-UHFFFAOYSA-N
XLogP4.53
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile
CID 54452310
(E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile
CID 22404332
(E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
CID 22404356
3-[2-(4-fluorophenyl)-3-hydroxy-4-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
CID 54196129
(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]prop-2-enenitrile
CID 22404307
(E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 22404247
6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 22404277
2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde
CID 23352384
3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde
CID 23352439
(E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 22404331
(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal
CID 22404267
2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
CID 23352464

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
The IUPAC name of 3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile (CID 54555875) is 3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile is COc1c(OCCO)cc(C(C)C)c(C=CC#N)c1-c1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
The InChIKey is ZNDFBITVRVLCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-14(2)18-13-19(26-12-11-24)21(25-3)20(17(18)5-4-10-23)15-6-8-16(22)9-7-15/h4-9,13-14,24H,11-12H2,1-3H3.
What are the key properties of 3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile has a molecular weight of 355.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile is sourced from PubChem (CID 54555875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).