methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate

C18H17NO7 — CID 7870727

IUPACmethyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(O)cc2O)c1
InChIInChI=1S/C18H17NO7/c1-10-3-4-11(17(23)25-2)7-14(10)19-16(22)9-26-18(24)13-6-5-12(20)8-15(13)21/h3-8,20-21H,9H2,1-2H3,(H,19,22)
InChIKeyFAHSBICILBSEKQ-UHFFFAOYSA-N
MW359.33 g/mol
LogP1.99
Rot. Bonds5

About methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate

methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate (PubChem CID 7870727) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
PubChem CID7870727
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Namemethyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(O)cc2O)c1
InChIInChI=1S/C18H17NO7/c1-10-3-4-11(17(23)25-2)7-14(10)19-16(22)9-26-18(24)13-6-5-12(20)8-15(13)21/h3-8,20-21H,9H2,1-2H3,(H,19,22)
InChIKeyFAHSBICILBSEKQ-UHFFFAOYSA-N
XLogP1.99
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 153408361
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416041
methyl 3-[[2-(5-fluoro-2-methylbenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 17392365
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536650
methyl 3-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 7291388
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870798
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2645350
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536642
methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848077
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870700
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563639
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628830

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate (CID 7870727) is methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(O)cc2O)c1.
What is the InChIKey of methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate?
The InChIKey is FAHSBICILBSEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7/c1-10-3-4-11(17(23)25-2)7-14(10)19-16(22)9-26-18(24)13-6-5-12(20)8-15(13)21/h3-8,20-21H,9H2,1-2H3,(H,19,22).
What are the key properties of methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate?
methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate has a molecular weight of 359.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 7870727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).