4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one

C18H17NO4 — CID 647374

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1ccc3c(c1)OCO3)C(=O)C(C)O2
InChIInChI=1S/C18H17NO4/c1-11-3-5-15-14(7-11)19(18(20)12(2)23-15)9-13-4-6-16-17(8-13)22-10-21-16/h3-8,12H,9-10H2,1-2H3
InChIKeyDFUNVKLNXLHMQJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.04
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one

4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one (PubChem CID 647374) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
PubChem CID647374
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1ccc3c(c1)OCO3)C(=O)C(C)O2
InChIInChI=1S/C18H17NO4/c1-11-3-5-15-14(7-11)19(18(20)12(2)23-15)9-13-4-6-16-17(8-13)22-10-21-16/h3-8,12H,9-10H2,1-2H3
InChIKeyDFUNVKLNXLHMQJ-UHFFFAOYSA-N
XLogP3.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(benzo[1,3]dioxol-4-ylmethyl)-2-Fluoro-N-(2-phenyloxy-phenyl)acetamide
CID 67257868
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide
CID 3236663
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
CID 134149596
methyl 4-[(4-methylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435465
(2E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 1148765
N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
CID 847892
N-[2-(3,4-Diethoxyphenyl)ethyl]-4-(3,4-dihydro-2H-1,4-benzoxazin-4-YL)-4-oxobutanamide
CID 22513083
3-(4-Isopropoxy-3-methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 647474
3-(4-Ethoxy-3-methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 648088
N-Benzo[1,3]dioxol-5-ylmethyl-2-(3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 649230
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(2-ethyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 3155021

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one (CID 647374) is 4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(Cc1ccc3c(c1)OCO3)C(=O)C(C)O2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is DFUNVKLNXLHMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-3-5-15-14(7-11)19(18(20)12(2)23-15)9-13-4-6-16-17(8-13)22-10-21-16/h3-8,12H,9-10H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one?
4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 311.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 647374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).