(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile

C16H10N2O3 — CID 9336152

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile
SMILESN#CCOc1ccc(/C=C(\C#N)C(=O)c2ccco2)cc1
InChIInChI=1S/C16H10N2O3/c17-7-9-20-14-5-3-12(4-6-14)10-13(11-18)16(19)15-2-1-8-21-15/h1-6,8,10H,9H2/b13-10+
InChIKeyXDOPPRSBEIZABC-JLHYYAGUSA-N
MW278.27 g/mol
LogP2.97
Rot. Bonds5

About (E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile

(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile (PubChem CID 9336152) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile
PubChem CID9336152
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile
SMILESN#CCOc1ccc(/C=C(\C#N)C(=O)c2ccco2)cc1
InChIInChI=1S/C16H10N2O3/c17-7-9-20-14-5-3-12(4-6-14)10-13(11-18)16(19)15-2-1-8-21-15/h1-6,8,10H,9H2/b13-10+
InChIKeyXDOPPRSBEIZABC-JLHYYAGUSA-N
XLogP2.97
TPSA87.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 9335594
(E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile
CID 9335802
N-[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 9335339
(Z)-N-benzyl-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 124628601
(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 9335552
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9335436
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(E)-2-(furan-2-carbonyl)-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile
CID 9335898
(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9336182
(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 9353261
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile (CID 9336152) is (E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile is N#CCOc1ccc(/C=C(\C#N)C(=O)c2ccco2)cc1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile?
The InChIKey is XDOPPRSBEIZABC-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H10N2O3/c17-7-9-20-14-5-3-12(4-6-14)10-13(11-18)16(19)15-2-1-8-21-15/h1-6,8,10H,9H2/b13-10+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile?
(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile has a molecular weight of 278.27 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 9336152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).