4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid

C19H15NO10 — CID 122661962

IUPAC4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid
SMILESCOC(=O)Oc1cccc2c(=O)n(-c3cc(OC)c(OC)cc3C(=O)O)c(=O)oc12
InChIInChI=1S/C19H15NO10/c1-26-13-7-10(17(22)23)11(8-14(13)27-2)20-16(21)9-5-4-6-12(29-19(25)28-3)15(9)30-18(20)24/h4-8H,1-3H3,(H,22,23)
InChIKeyJVDAFDQHFXZDSD-UHFFFAOYSA-N
MW417.33 g/mol
LogP1.80
Rot. Bonds5

About 4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid

4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid (PubChem CID 122661962) has the molecular formula C19H15NO10 and a molecular weight of 417.33 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid
PubChem CID122661962
Molecular FormulaC19H15NO10
Molecular Weight417.33 g/mol
Exact Mass417.07
IUPAC Name4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid
SMILESCOC(=O)Oc1cccc2c(=O)n(-c3cc(OC)c(OC)cc3C(=O)O)c(=O)oc12
InChIInChI=1S/C19H15NO10/c1-26-13-7-10(17(22)23)11(8-14(13)27-2)20-16(21)9-5-4-6-12(29-19(25)28-3)15(9)30-18(20)24/h4-8H,1-3H3,(H,22,23)
InChIKeyJVDAFDQHFXZDSD-UHFFFAOYSA-N
XLogP1.80
TPSA143.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

Arborinine
CID 5281832
11-Methoxy-5-methyl-1,3-dioxolo(4,5-b)acridin-10(5H)-one
CID 348484
Avenanthramide 2
CID 101228785
4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 804546
Methyl 4,5-dimethoxy-2-[(4-methoxybenzoyl)amino]benzoate
CID 584792
Ethyl 4,5-dimethoxy-2-(2,3,4-trimethoxybenzamido)benzoate
CID 44367651
Methyl 2-benzamido-4,5-dimethoxybenzoate
CID 717865
2-(Benzoylamino)-4,5-dimethoxybenzoic acid
CID 717923
4,5-Dimethoxy-2-[(3-octoxybenzoyl)amino]benzoic acid
CID 91970413
Methyl 2-[(2,3-dimethoxybenzoyl)amino]-4,5-dimethoxybenzoate
CID 1287844
Methyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethoxybenzoate
CID 1307716
7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 9115648

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid (CID 122661962) is 4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid is COC(=O)Oc1cccc2c(=O)n(-c3cc(OC)c(OC)cc3C(=O)O)c(=O)oc12.
What is the InChIKey of 4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid?
The InChIKey is JVDAFDQHFXZDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO10/c1-26-13-7-10(17(22)23)11(8-14(13)27-2)20-16(21)9-5-4-6-12(29-19(25)28-3)15(9)30-18(20)24/h4-8H,1-3H3,(H,22,23).
What are the key properties of 4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid?
4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid has a molecular weight of 417.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid is sourced from PubChem (CID 122661962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).