2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile

C22H19NO2S — CID 10522605

IUPAC2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile
SMILESCc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1C#N)CO
InChIInChI=1S/C22H19NO2S/c1-16-4-2-3-5-22(16)20(13-24)10-19-11-21(7-6-18(19)12-23)25-14-17-8-9-26-15-17/h2-11,15,24H,13-14H2,1H3/b20-10-
InChIKeyCZTBQQKBWRVYAX-JMIUGGIZSA-N
MW361.47 g/mol
LogP5.04
Rot. Bonds6

About 2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile

2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile (PubChem CID 10522605) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile
PubChem CID10522605
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile
SMILESCc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1C#N)CO
InChIInChI=1S/C22H19NO2S/c1-16-4-2-3-5-22(16)20(13-24)10-19-11-21(7-6-18(19)12-23)25-14-17-8-9-26-15-17/h2-11,15,24H,13-14H2,1H3/b20-10-
InChIKeyCZTBQQKBWRVYAX-JMIUGGIZSA-N
XLogP5.04
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-2-phenyl-acrylic acid
CID 10406285
2-((E)-3-Hydroxy-2-phenyl-propenyl)-4-(thiophen-3-ylmethoxy)-benzonitrile
CID 10497859
(E)-3-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-2-o-tolyl-acrylic acid
CID 10595639
(Z)-5-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-4-phenyl-pent-4-enoic acid
CID 10739089
3-(4-(4-(3-Cyano-4-isopropoxyphenyl)thiophen-2-yl)-3-methylphenyl)propanoic acid
CID 44412604
4-[3-[5-(3-Cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid
CID 70692732
(E)-3-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-2-(3-methoxy-phenyl)-acrylic acid
CID 10620470
3-(4-(5-(3-Cyano-4-isopropoxyphenyl)thiophen-3-yl)-3-methylphenyl)propanoic acid
CID 44412605
4-[(4-Methoxyphenyl)-thiophen-2-ylmethyl]phenol
CID 12191561
2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile
CID 10714515
(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid
CID 11794795
4-[(3-Methoxyphenyl)-thiophen-2-ylmethyl]phenol
CID 44456197

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile?
The IUPAC name of 2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile (CID 10522605) is 2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile?
The canonical SMILES for 2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile is Cc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1C#N)CO.
What is the InChIKey of 2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile?
The InChIKey is CZTBQQKBWRVYAX-JMIUGGIZSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-16-4-2-3-5-22(16)20(13-24)10-19-11-21(7-6-18(19)12-23)25-14-17-8-9-26-15-17/h2-11,15,24H,13-14H2,1H3/b20-10-.
What are the key properties of 2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile?
2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile has a molecular weight of 361.47 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-hydroxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile is sourced from PubChem (CID 10522605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).