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

C19H15ClN2O3 — CID 2713741

IUPAC(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H15ClN2O3/c1-12-15(20)3-2-4-16(12)22-19(23)14(11-21)9-13-5-6-17-18(10-13)25-8-7-24-17/h2-6,9-10H,7-8H2,1H3,(H,22,23)/b14-9+
InChIKeyRJQJTEAMAMMFAA-NTEUORMPSA-N
MW354.79 g/mol
LogP3.97
Rot. Bonds3

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

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 2713741) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID2713741
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H15ClN2O3/c1-12-15(20)3-2-4-16(12)22-19(23)14(11-21)9-13-5-6-17-18(10-13)25-8-7-24-17/h2-6,9-10H,7-8H2,1H3,(H,22,23)/b14-9+
InChIKeyRJQJTEAMAMMFAA-NTEUORMPSA-N
XLogP3.97
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.97
H-Bond Donors ≤ 51
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-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 6286554
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)prop-2-enamide
CID 2713584
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7801437
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 3394809
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylprop-2-enamide
CID 2688837
(E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 112979287
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylprop-2-enamide
CID 2544818
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 2713741) is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is RJQJTEAMAMMFAA-NTEUORMPSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-12-15(20)3-2-4-16(12)22-19(23)14(11-21)9-13-5-6-17-18(10-13)25-8-7-24-17/h2-6,9-10H,7-8H2,1H3,(H,22,23)/b14-9+.
What are the key properties of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 354.79 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 2713741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).