(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C21H20ClNO6 — CID 42922808

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)OCc2cc(Cl)c3c(c2)OCCO3)C1=O
InChIInChI=1S/C21H20ClNO6/c1-13-21(25)23(16-4-2-3-5-17(16)29-13)7-6-19(24)28-12-14-10-15(22)20-18(11-14)26-8-9-27-20/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyNBEOCFWVEULPMH-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.36
Rot. Bonds5

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 42922808) has the molecular formula C21H20ClNO6 and a molecular weight of 417.85 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID42922808
Molecular FormulaC21H20ClNO6
Molecular Weight417.85 g/mol
Exact Mass417.10
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)OCc2cc(Cl)c3c(c2)OCCO3)C1=O
InChIInChI=1S/C21H20ClNO6/c1-13-21(25)23(16-4-2-3-5-17(16)29-13)7-6-19(24)28-12-14-10-15(22)20-18(11-14)26-8-9-27-20/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyNBEOCFWVEULPMH-UHFFFAOYSA-N
XLogP3.36
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
(3-nitrophenyl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55463553
(2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 16572529
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649302
(7-chloro-1,3-benzodioxol-5-yl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7603505
[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648744
4-(1,3-dioxoisoindol-2-yl)butyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42923619
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603256
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649252
(7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 94732870
ethyl 3-[7-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338707

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 42922808) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC1Oc2ccccc2N(CCC(=O)OCc2cc(Cl)c3c(c2)OCCO3)C1=O.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is NBEOCFWVEULPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6/c1-13-21(25)23(16-4-2-3-5-17(16)29-13)7-6-19(24)28-12-14-10-15(22)20-18(11-14)26-8-9-27-20/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 417.85 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 42922808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).