5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid

C26H25N5O8 — CID 11599063

IUPAC5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCCOC(=O)C(O)c1ccc(NC(=O)CCn2cc(COc3ccc(-c4cc(C(=O)O)no4)cc3)nn2)cc1
InChIInChI=1S/C26H25N5O8/c1-2-37-26(36)24(33)17-3-7-18(8-4-17)27-23(32)11-12-31-14-19(28-30-31)15-38-20-9-5-16(6-10-20)22-13-21(25(34)35)29-39-22/h3-10,13-14,24,33H,2,11-12,15H2,1H3,(H,27,32)(H,34,35)
InChIKeyGXMWNEDNPMPDLP-UHFFFAOYSA-N
MW535.51 g/mol
LogP2.84
Rot. Bonds12

About 5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid

5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 11599063) has the molecular formula C26H25N5O8 and a molecular weight of 535.51 g/mol. Its IUPAC name is 5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID11599063
Molecular FormulaC26H25N5O8
Molecular Weight535.51 g/mol
Exact Mass535.17
IUPAC Name5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCCOC(=O)C(O)c1ccc(NC(=O)CCn2cc(COc3ccc(-c4cc(C(=O)O)no4)cc3)nn2)cc1
InChIInChI=1S/C26H25N5O8/c1-2-37-26(36)24(33)17-3-7-18(8-4-17)27-23(32)11-12-31-14-19(28-30-31)15-38-20-9-5-16(6-10-20)22-13-21(25(34)35)29-39-22/h3-10,13-14,24,33H,2,11-12,15H2,1H3,(H,27,32)(H,34,35)
InChIKeyGXMWNEDNPMPDLP-UHFFFAOYSA-N
XLogP2.84
TPSA178.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[4-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
CID 11525657
N-(4-methylphenyl)-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055234
5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
CID 42612301
5-(4-propoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 54846705
5-[4-(carbamoylamino)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117369563
N-(4-ethoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]acetamide
CID 16878488
5-(4-ethoxyphenyl)-N-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 17010994
N-(4-ethoxyphenyl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 16878327
5-[[4-(butanoylamino)phenoxy]methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide
CID 53110041
ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate
CID 169172063
N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]butanamide
CID 50744324
3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 167801969

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid (CID 11599063) is 5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid is CCOC(=O)C(O)c1ccc(NC(=O)CCn2cc(COc3ccc(-c4cc(C(=O)O)no4)cc3)nn2)cc1.
What is the InChIKey of 5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is GXMWNEDNPMPDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O8/c1-2-37-26(36)24(33)17-3-7-18(8-4-17)27-23(32)11-12-31-14-19(28-30-31)15-38-20-9-5-16(6-10-20)22-13-21(25(34)35)29-39-22/h3-10,13-14,24,33H,2,11-12,15H2,1H3,(H,27,32)(H,34,35).
What are the key properties of 5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid?
5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 535.51 g/mol, XLogP of 2.84, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 11599063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).