methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate

C22H21N3O5 — CID 168565784

IUPACmethyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3nc(-c4ccc(C)cc4)oc3c2)C(=O)N(CCO)C1
InChIInChI=1S/C22H21N3O5/c1-13-3-5-14(6-4-13)20-24-17-8-7-15(11-18(17)30-20)23-19-16(22(28)29-2)12-25(9-10-26)21(19)27/h3-8,11,23,26H,9-10,12H2,1-2H3
InChIKeyHVPKEGQBBFJMPU-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.48
Rot. Bonds6

About methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565784) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565784
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3nc(-c4ccc(C)cc4)oc3c2)C(=O)N(CCO)C1
InChIInChI=1S/C22H21N3O5/c1-13-3-5-14(6-4-13)20-24-17-8-7-15(11-18(17)30-20)23-19-16(22(28)29-2)12-25(9-10-26)21(19)27/h3-8,11,23,26H,9-10,12H2,1-2H3
InChIKeyHVPKEGQBBFJMPU-UHFFFAOYSA-N
XLogP2.48
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563511
methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564252
methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564443
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562430
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 1-(2-hydroxyethyl)-5-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-2-ylamino)-2H-pyrrole-3-carboxylate
CID 168565424
methyl 4-[3-(dimethylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563868
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)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562267
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168565784) is methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3nc(-c4ccc(C)cc4)oc3c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is HVPKEGQBBFJMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13-3-5-14(6-4-13)20-24-17-8-7-15(11-18(17)30-20)23-19-16(22(28)29-2)12-25(9-10-26)21(19)27/h3-8,11,23,26H,9-10,12H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).