3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid

C17H18N2O6 — CID 168564921

IUPAC3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid
SMILESCOC(=O)C1=C(Nc2cccc(C=CC(=O)O)c2)C(=O)N(CCO)C1
InChIInChI=1S/C17H18N2O6/c1-25-17(24)13-10-19(7-8-20)16(23)15(13)18-12-4-2-3-11(9-12)5-6-14(21)22/h2-6,9,18,20H,7-8,10H2,1H3,(H,21,22)
InChIKeyWGIIVFUFLZPCRU-UHFFFAOYSA-N
MW346.34 g/mol
LogP0.46
Rot. Bonds7

About 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid

3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid (PubChem CID 168564921) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid
PubChem CID168564921
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid
SMILESCOC(=O)C1=C(Nc2cccc(C=CC(=O)O)c2)C(=O)N(CCO)C1
InChIInChI=1S/C17H18N2O6/c1-25-17(24)13-10-19(7-8-20)16(23)15(13)18-12-4-2-3-11(9-12)5-6-14(21)22/h2-6,9,18,20H,7-8,10H2,1H3,(H,21,22)
InChIKeyWGIIVFUFLZPCRU-UHFFFAOYSA-N
XLogP0.46
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate
CID 168563127
methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562747
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563563
methyl 1-(2-hydroxyethyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565559
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168561771
methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563491
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-tritylanilino)-2H-pyrrole-3-carboxylate
CID 168561735

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid (CID 168564921) is 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid is COC(=O)C1=C(Nc2cccc(C=CC(=O)O)c2)C(=O)N(CCO)C1.
What is the InChIKey of 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid?
The InChIKey is WGIIVFUFLZPCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-25-17(24)13-10-19(7-8-20)16(23)15(13)18-12-4-2-3-11(9-12)5-6-14(21)22/h2-6,9,18,20H,7-8,10H2,1H3,(H,21,22).
What are the key properties of 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid?
3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid has a molecular weight of 346.34 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 168564921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).