4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile

C20H19NO4 — CID 49150971

IUPAC4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile
SMILESCOc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1OCCCC#N
InChIInChI=1S/C20H19NO4/c1-24-19-10-8-15(13-20(19)25-12-3-2-11-21)7-9-18(23)16-5-4-6-17(22)14-16/h4-10,13-14,22H,2-3,12H2,1H3/b9-7+
InChIKeyUAPRYKRSKFRGSI-VQHVLOKHSA-N
MW337.38 g/mol
LogP3.98
Rot. Bonds8

About 4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile

4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile (PubChem CID 49150971) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile
PubChem CID49150971
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile
SMILESCOc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1OCCCC#N
InChIInChI=1S/C20H19NO4/c1-24-19-10-8-15(13-20(19)25-12-3-2-11-21)7-9-18(23)16-5-4-6-17(22)14-16/h4-10,13-14,22H,2-3,12H2,1H3/b9-7+
InChIKeyUAPRYKRSKFRGSI-VQHVLOKHSA-N
XLogP3.98
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
(E)-3-(3-ethoxy-4-propoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448246
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 6215119
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19562735
2-[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 19562908
2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448840
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19562833
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
CID 123772675
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one
CID 19562837
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile?
The IUPAC name of 4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile (CID 49150971) is 4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile is COc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1OCCCC#N.
What is the InChIKey of 4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile?
The InChIKey is UAPRYKRSKFRGSI-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H19NO4/c1-24-19-10-8-15(13-20(19)25-12-3-2-11-21)7-9-18(23)16-5-4-6-17(22)14-16/h4-10,13-14,22H,2-3,12H2,1H3/b9-7+.
What are the key properties of 4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile?
4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile has a molecular weight of 337.38 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 49150971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).