5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid

C20H18ClNO9 — CID 168635116

IUPAC5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3ccc(C(=O)O)o3)c(Cl)c2)COC1
InChIInChI=1S/C20H18ClNO9/c1-27-19(25)13-9-29-10-22(17(13)20(26)28-2)11-3-5-15(14(21)7-11)30-8-12-4-6-16(31-12)18(23)24/h3-7H,8-10H2,1-2H3,(H,23,24)
InChIKeyMHEFSMXVXKOFIR-UHFFFAOYSA-N
MW451.82 g/mol
LogP2.60
Rot. Bonds7

About 5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid

5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid (PubChem CID 168635116) has the molecular formula C20H18ClNO9 and a molecular weight of 451.82 g/mol. Its IUPAC name is 5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid
PubChem CID168635116
Molecular FormulaC20H18ClNO9
Molecular Weight451.82 g/mol
Exact Mass451.07
IUPAC Name5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3ccc(C(=O)O)o3)c(Cl)c2)COC1
InChIInChI=1S/C20H18ClNO9/c1-27-19(25)13-9-29-10-22(17(13)20(26)28-2)11-3-5-15(14(21)7-11)30-8-12-4-6-16(31-12)18(23)24/h3-7H,8-10H2,1-2H3,(H,23,24)
InChIKeyMHEFSMXVXKOFIR-UHFFFAOYSA-N
XLogP2.60
TPSA124.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.82
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-methylphenoxy]methyl]furan-2-carboxylic acid
CID 168633998
dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633310
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059
5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
CID 168562827
dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635101
dimethyl 3-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635660
dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633701
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[3-bromo-4-[5-(hydroxymethyl)furan-2-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633626
dimethyl 3-[4-(cyclopropylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634598
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid (CID 168635116) is 5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(OCc3ccc(C(=O)O)o3)c(Cl)c2)COC1.
What is the InChIKey of 5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is MHEFSMXVXKOFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO9/c1-27-19(25)13-9-29-10-22(17(13)20(26)28-2)11-3-5-15(14(21)7-11)30-8-12-4-6-16(31-12)18(23)24/h3-7H,8-10H2,1-2H3,(H,23,24).
What are the key properties of 5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 451.82 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 168635116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).