2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile

C21H23NO3 — CID 178069419

IUPAC2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESCCCCCCOc1cc(O)ccc1C(C#N)=Cc1ccc(O)cc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-5-12-25-21-14-19(24)10-11-20(21)17(15-22)13-16-6-8-18(23)9-7-16/h6-11,13-14,23-24H,2-5,12H2,1H3
InChIKeyQTNHJLOXPLHETF-UHFFFAOYSA-N
MW337.42 g/mol
LogP5.12
Rot. Bonds8

About 2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile

2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 178069419) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
PubChem CID178069419
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESCCCCCCOc1cc(O)ccc1C(C#N)=Cc1ccc(O)cc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-5-12-25-21-14-19(24)10-11-20(21)17(15-22)13-16-6-8-18(23)9-7-16/h6-11,13-14,23-24H,2-5,12H2,1H3
InChIKeyQTNHJLOXPLHETF-UHFFFAOYSA-N
XLogP5.12
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-[(Z)-1-cyano-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,5-dihexoxyphenyl]-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enenitrile
CID 101126957
(Z)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile
CID 10843718
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
3-butoxy-4-methylphenol
CID 54016675
2-butoxy-4-hydroxybenzoic acid
CID 70316659
(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 87836593
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
CID 102384877
4-nonoxybenzene-1,3-diol
CID 66563301
(Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile
CID 123468853
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 75849804

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile (CID 178069419) is 2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile is CCCCCCOc1cc(O)ccc1C(C#N)=Cc1ccc(O)cc1.
What is the InChIKey of 2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is QTNHJLOXPLHETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-3-4-5-12-25-21-14-19(24)10-11-20(21)17(15-22)13-16-6-8-18(23)9-7-16/h6-11,13-14,23-24H,2-5,12H2,1H3.
What are the key properties of 2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 337.42 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 178069419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).