(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile

C21H14ClNO3 — CID 126365380

IUPAC(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2ccc(/C=C(/C#N)c3ccc4c(c3)OCO4)o2)cc1Cl
InChIInChI=1S/C21H14ClNO3/c1-13-2-3-15(9-18(13)22)19-7-5-17(26-19)8-16(11-23)14-4-6-20-21(10-14)25-12-24-20/h2-10H,12H2,1H3/b16-8-
InChIKeyDZJYEDFEMUOHOM-PXNMLYILSA-N
MW363.80 g/mol
LogP5.70
Rot. Bonds3

About (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile

(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 126365380) has the molecular formula C21H14ClNO3 and a molecular weight of 363.80 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile
PubChem CID126365380
Molecular FormulaC21H14ClNO3
Molecular Weight363.80 g/mol
Exact Mass363.07
IUPAC Name(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2ccc(/C=C(/C#N)c3ccc4c(c3)OCO4)o2)cc1Cl
InChIInChI=1S/C21H14ClNO3/c1-13-2-3-15(9-18(13)22)19-7-5-17(26-19)8-16(11-23)14-4-6-20-21(10-14)25-12-24-20/h2-10H,12H2,1H3/b16-8-
InChIKeyDZJYEDFEMUOHOM-PXNMLYILSA-N
XLogP5.70
TPSA55.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.80
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile (CID 126365380) is (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile is Cc1ccc(-c2ccc(/C=C(/C#N)c3ccc4c(c3)OCO4)o2)cc1Cl.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is DZJYEDFEMUOHOM-PXNMLYILSA-N. The full InChI is InChI=1S/C21H14ClNO3/c1-13-2-3-15(9-18(13)22)19-7-5-17(26-19)8-16(11-23)14-4-6-20-21(10-14)25-12-24-20/h2-10H,12H2,1H3/b16-8-.
What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 363.80 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 126365380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).