(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile

C20H13NO3 — CID 9335436

IUPAC(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)c1ccco1
InChIInChI=1S/C20H13NO3/c21-14-16(20(22)19-10-5-11-23-19)12-15-6-4-9-18(13-15)24-17-7-2-1-3-8-17/h1-13H/b16-12+
InChIKeyXNCIREGXJNNHPC-FOWTUZBSSA-N
MW315.33 g/mol
LogP4.86
Rot. Bonds5

About (E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile

(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile (PubChem CID 9335436) has the molecular formula C20H13NO3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
PubChem CID9335436
Molecular FormulaC20H13NO3
Molecular Weight315.33 g/mol
Exact Mass315.09
IUPAC Name(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)c1ccco1
InChIInChI=1S/C20H13NO3/c21-14-16(20(22)19-10-5-11-23-19)12-15-6-4-9-18(13-15)24-17-7-2-1-3-8-17/h1-13H/b16-12+
InChIKeyXNCIREGXJNNHPC-FOWTUZBSSA-N
XLogP4.86
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 3559677
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 9335552
(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336152
(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9336182
4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1280016
(Z)-2-cyano-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 124656696
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9334578
N-[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 9335339
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 94841572

Frequently Asked Questions

What is the IUPAC name of (E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile (CID 9335436) is (E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile is N#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)c1ccco1.
What is the InChIKey of (E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
The InChIKey is XNCIREGXJNNHPC-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H13NO3/c21-14-16(20(22)19-10-5-11-23-19)12-15-6-4-9-18(13-15)24-17-7-2-1-3-8-17/h1-13H/b16-12+.
What are the key properties of (E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile has a molecular weight of 315.33 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 9335436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).