(E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C19H15ClN2O4 — CID 112979287

IUPAC(E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C19H15ClN2O4/c1-24-16-4-2-12(9-15(16)20)8-13(11-21)19(23)22-14-3-5-17-18(10-14)26-7-6-25-17/h2-5,8-10H,6-7H2,1H3,(H,22,23)/b13-8+
InChIKeyVOXYWRQHKYFTOD-MDWZMJQESA-N
MW370.79 g/mol
LogP3.67
Rot. Bonds4

About (E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

(E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 112979287) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID112979287
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name(E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C19H15ClN2O4/c1-24-16-4-2-12(9-15(16)20)8-13(11-21)19(23)22-14-3-5-17-18(10-14)26-7-6-25-17/h2-5,8-10H,6-7H2,1H3,(H,22,23)/b13-8+
InChIKeyVOXYWRQHKYFTOD-MDWZMJQESA-N
XLogP3.67
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 6213541
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 5057045
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
(E)-3-(4-tert-butylphenyl)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 18225943
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 112979324
2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 3394809
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 9211089
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 6069350
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)prop-2-enamide
CID 2713584
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 112979287) is (E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is VOXYWRQHKYFTOD-MDWZMJQESA-N. The full InChI is InChI=1S/C19H15ClN2O4/c1-24-16-4-2-12(9-15(16)20)8-13(11-21)19(23)22-14-3-5-17-18(10-14)26-7-6-25-17/h2-5,8-10H,6-7H2,1H3,(H,22,23)/b13-8+.
What are the key properties of (E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 370.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 112979287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).