ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate

C21H19ClN2O8 — CID 154968208

IUPACethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H19ClN2O8/c1-4-31-21(28)18-17(19(32-24-18)11-8-12(22)14(26)9-13(11)25)23-20(27)10-5-6-15(29-2)16(7-10)30-3/h5-9,25-26H,4H2,1-3H3,(H,23,27)
InChIKeyVXDHRVLYXLTCKT-UHFFFAOYSA-N
MW462.84 g/mol
LogP3.85
Rot. Bonds7

About ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate

ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate (PubChem CID 154968208) has the molecular formula C21H19ClN2O8 and a molecular weight of 462.84 g/mol. Its IUPAC name is ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate
PubChem CID154968208
Molecular FormulaC21H19ClN2O8
Molecular Weight462.84 g/mol
Exact Mass462.08
IUPAC Nameethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H19ClN2O8/c1-4-31-21(28)18-17(19(32-24-18)11-8-12(22)14(26)9-13(11)25)23-20(27)10-5-6-15(29-2)16(7-10)30-3/h5-9,25-26H,4H2,1-3H3,(H,23,27)
InChIKeyVXDHRVLYXLTCKT-UHFFFAOYSA-N
XLogP3.85
TPSA140.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.84
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

diethyl 2-[(3,4-dimethoxybenzoyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762099
N-(3,5-dimethyl-1,2-oxazol-4-yl)-3,4-dimethoxybenzamide
CID 51098103
N-(2-amino-6-chlorophenyl)-3,4-dimethoxybenzamide
CID 62084435
ethyl 4-[(3-ethoxy-4-methoxybenzoyl)amino]benzoate
CID 2988460
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
N-(3-chloro-4-methylphenyl)-4-ethoxy-3-methoxybenzamide
CID 3894156
ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate
CID 143778008
ethyl 2-[(3-chloro-4-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1047479
ethyl 4-[(3-chloro-4,5-dimethoxybenzoyl)amino]benzoate
CID 26253075
3,4-dimethoxy-N-(2,3,5-trichloro-4-hydroxyphenyl)benzamide
CID 5228987
N-(2-amino-6-methylphenyl)-3,4-dimethoxybenzamide
CID 43330049
ethyl 3-(2-chlorophenyl)-4-(3,4-dimethoxyanilino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53086632

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate (CID 154968208) is ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate?
The InChIKey is VXDHRVLYXLTCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O8/c1-4-31-21(28)18-17(19(32-24-18)11-8-12(22)14(26)9-13(11)25)23-20(27)10-5-6-15(29-2)16(7-10)30-3/h5-9,25-26H,4H2,1-3H3,(H,23,27).
What are the key properties of ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate?
ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate has a molecular weight of 462.84 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 154968208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).