4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid

C17H18ClNO8 — CID 168636053

IUPAC4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid
SMILESCCOc1cc(N2COCC(C(=O)OC)=C2C(=O)OC)c(Cl)cc1C(=O)O
InChIInChI=1S/C17H18ClNO8/c1-4-27-13-6-12(11(18)5-9(13)15(20)21)19-8-26-7-10(16(22)24-2)14(19)17(23)25-3/h5-6H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyXWIBDFRHISQVNN-UHFFFAOYSA-N
MW399.78 g/mol
LogP1.83
Rot. Bonds6

About 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid

4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid (PubChem CID 168636053) has the molecular formula C17H18ClNO8 and a molecular weight of 399.78 g/mol. Its IUPAC name is 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid
PubChem CID168636053
Molecular FormulaC17H18ClNO8
Molecular Weight399.78 g/mol
Exact Mass399.07
IUPAC Name4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid
SMILESCCOc1cc(N2COCC(C(=O)OC)=C2C(=O)OC)c(Cl)cc1C(=O)O
InChIInChI=1S/C17H18ClNO8/c1-4-27-13-6-12(11(18)5-9(13)15(20)21)19-8-26-7-10(16(22)24-2)14(19)17(23)25-3/h5-6H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyXWIBDFRHISQVNN-UHFFFAOYSA-N
XLogP1.83
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.78
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid with MolForge

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Related Compounds

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-bromobenzoic acid
CID 168636087
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid
CID 168631416
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631450
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632212
5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 168515788
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635617
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
dimethyl 3-(2-chloro-5-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635945
dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635905

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid?
The IUPAC name of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid (CID 168636053) is 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid?
The canonical SMILES for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid is CCOc1cc(N2COCC(C(=O)OC)=C2C(=O)OC)c(Cl)cc1C(=O)O.
What is the InChIKey of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid?
The InChIKey is XWIBDFRHISQVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO8/c1-4-27-13-6-12(11(18)5-9(13)15(20)21)19-8-26-7-10(16(22)24-2)14(19)17(23)25-3/h5-6H,4,7-8H2,1-3H3,(H,20,21).
What are the key properties of 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid?
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid has a molecular weight of 399.78 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid is sourced from PubChem (CID 168636053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).