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

C23H24N2O7 — CID 168636207

IUPAC3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)O)c2Nc2cc(C)cc(C)c2)COC1
InChIInChI=1S/C23H24N2O7/c1-13-8-14(2)10-15(9-13)24-19-16(21(26)27)6-5-7-18(19)25-12-32-11-17(22(28)30-3)20(25)23(29)31-4/h5-10,24H,11-12H2,1-4H3,(H,26,27)
InChIKeyCVPBNVFWCSCWPA-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.14
Rot. Bonds6

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

3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid (PubChem CID 168636207) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid.

Molecular Properties

Compound Name3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid
PubChem CID168636207
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)O)c2Nc2cc(C)cc(C)c2)COC1
InChIInChI=1S/C23H24N2O7/c1-13-8-14(2)10-15(9-13)24-19-16(21(26)27)6-5-7-18(19)25-12-32-11-17(22(28)30-3)20(25)23(29)31-4/h5-10,24H,11-12H2,1-4H3,(H,26,27)
InChIKeyCVPBNVFWCSCWPA-UHFFFAOYSA-N
XLogP3.14
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid?
The IUPAC name of 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid (CID 168636207) is 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid.
What is the SMILES notation for 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid?
The canonical SMILES for 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)O)c2Nc2cc(C)cc(C)c2)COC1.
What is the InChIKey of 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid?
The InChIKey is CVPBNVFWCSCWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-13-8-14(2)10-15(9-13)24-19-16(21(26)27)6-5-7-18(19)25-12-32-11-17(22(28)30-3)20(25)23(29)31-4/h5-10,24H,11-12H2,1-4H3,(H,26,27).
What are the key properties of 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid?
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid has a molecular weight of 440.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid is sourced from PubChem (CID 168636207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).