methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C21H18ClN3O5 — CID 168564252

IUPACmethyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(-c3nc4ccccc4o3)ccc2Cl)C(=O)N(CCO)C1
InChIInChI=1S/C21H18ClN3O5/c1-29-21(28)13-11-25(8-9-26)20(27)18(13)23-16-10-12(6-7-14(16)22)19-24-15-4-2-3-5-17(15)30-19/h2-7,10,23,26H,8-9,11H2,1H3
InChIKeyBETXPGYHYHRRJJ-UHFFFAOYSA-N
MW427.84 g/mol
LogP2.82
Rot. Bonds6

About methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564252) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564252
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Namemethyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(-c3nc4ccccc4o3)ccc2Cl)C(=O)N(CCO)C1
InChIInChI=1S/C21H18ClN3O5/c1-29-21(28)13-11-25(8-9-26)20(27)18(13)23-16-10-12(6-7-14(16)22)19-24-15-4-2-3-5-17(15)30-19/h2-7,10,23,26H,8-9,11H2,1H3
InChIKeyBETXPGYHYHRRJJ-UHFFFAOYSA-N
XLogP2.82
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565784
methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563511
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560986
methyl 4-[(5-chloro-1H-indazol-6-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564678
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 4-(2-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563406
2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid
CID 168565214
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564252) is methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(-c3nc4ccccc4o3)ccc2Cl)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is BETXPGYHYHRRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-29-21(28)13-11-25(8-9-26)20(27)18(13)23-16-10-12(6-7-14(16)22)19-24-15-4-2-3-5-17(15)30-19/h2-7,10,23,26H,8-9,11H2,1H3.
What are the key properties of methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 427.84 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).