(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide

C20H20ClNO4 — CID 9192306

IUPAC(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H20ClNO4/c1-13-4-6-17(24-2)16(10-13)22-19(23)7-5-14-11-15(21)20-18(12-14)25-8-3-9-26-20/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23)/b7-5+
InChIKeyKWIAEVCJRSLWNF-FNORWQNLSA-N
MW373.84 g/mol
LogP4.47
Rot. Bonds4

About (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 9192306) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID9192306
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H20ClNO4/c1-13-4-6-17(24-2)16(10-13)22-19(23)7-5-14-11-15(21)20-18(12-14)25-8-3-9-26-20/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23)/b7-5+
InChIKeyKWIAEVCJRSLWNF-FNORWQNLSA-N
XLogP4.47
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 16562986
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370345
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9098331
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 26709773
(E)-3-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 966348
3-(3-chlorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 887196
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072513
(E)-N-(2-acetamido-5-bromophenyl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 60621079
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614118
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 9192306) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is KWIAEVCJRSLWNF-FNORWQNLSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-13-4-6-17(24-2)16(10-13)22-19(23)7-5-14-11-15(21)20-18(12-14)25-8-3-9-26-20/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23)/b7-5+.
What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 373.84 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 9192306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).