methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

C18H18N2O5 — CID 168562830

IUPACmethyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc3c(O)cccc23)C(=O)N(CCO)C1
InChIInChI=1S/C18H18N2O5/c1-25-18(24)13-10-20(8-9-21)17(23)16(13)19-14-6-2-5-12-11(14)4-3-7-15(12)22/h2-7,19,21-22H,8-10H2,1H3
InChIKeyYJCDLOYUMZFOQZ-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.22
Rot. Bonds5

About methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562830) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562830
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc3c(O)cccc23)C(=O)N(CCO)C1
InChIInChI=1S/C18H18N2O5/c1-25-18(24)13-10-20(8-9-21)17(23)16(13)19-14-6-2-5-12-11(14)4-3-7-15(12)22/h2-7,19,21-22H,8-10H2,1H3
InChIKeyYJCDLOYUMZFOQZ-UHFFFAOYSA-N
XLogP1.22
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564180
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045
methyl 4-[2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563046
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-prop-1-en-2-ylanilino)-2H-pyrrole-3-carboxylate
CID 168561270
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 4-(5-tert-butyl-2-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561952

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168562830) is methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc3c(O)cccc23)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is YJCDLOYUMZFOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-25-18(24)13-10-20(8-9-21)17(23)16(13)19-14-6-2-5-12-11(14)4-3-7-15(12)22/h2-7,19,21-22H,8-10H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).