3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile

C17H13NO5 — CID 172559228

IUPAC3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile
SMILESCOc1cc(C#N)ccc1/C=C/C(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H13NO5/c1-23-16-6-10(9-18)2-3-11(16)4-5-13(19)12-7-14(20)17(22)15(21)8-12/h2-8,20-22H,1H3/b5-4+
InChIKeyRXSACSZCYSFLMB-SNAWJCMRSA-N
MW311.29 g/mol
LogP2.58
Rot. Bonds4

About 3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile

3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile (PubChem CID 172559228) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile
PubChem CID172559228
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile
SMILESCOc1cc(C#N)ccc1/C=C/C(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H13NO5/c1-23-16-6-10(9-18)2-3-11(16)4-5-13(19)12-7-14(20)17(22)15(21)8-12/h2-8,20-22H,1H3/b5-4+
InChIKeyRXSACSZCYSFLMB-SNAWJCMRSA-N
XLogP2.58
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-cyano-2-methoxyphenyl)prop-2-enamide
CID 169482899
4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 60593948
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112158
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
(E)-1-(3,5-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 172559232
4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112248
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992
methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate
CID 174401591
4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile
CID 16659220
N-(4-cyanophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3516334

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile?
The IUPAC name of 3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile (CID 172559228) is 3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile?
The canonical SMILES for 3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile is COc1cc(C#N)ccc1/C=C/C(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile?
The InChIKey is RXSACSZCYSFLMB-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H13NO5/c1-23-16-6-10(9-18)2-3-11(16)4-5-13(19)12-7-14(20)17(22)15(21)8-12/h2-8,20-22H,1H3/b5-4+.
What are the key properties of 3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile?
3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile has a molecular weight of 311.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile is sourced from PubChem (CID 172559228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).