5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid

C20H19ClN2O8 — CID 168562827

IUPAC5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOC(=O)C1=C(Nc2ccc(OCc3ccc(C(=O)O)o3)c(Cl)c2)C(=O)N(CCO)C1
InChIInChI=1S/C20H19ClN2O8/c1-29-20(28)13-9-23(6-7-24)18(25)17(13)22-11-2-4-15(14(21)8-11)30-10-12-3-5-16(31-12)19(26)27/h2-5,8,22,24H,6-7,9-10H2,1H3,(H,26,27)
InChIKeyKKZPEJOPMRIQJT-UHFFFAOYSA-N
MW450.83 g/mol
LogP1.88
Rot. Bonds9

About 5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid

5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 168562827) has the molecular formula C20H19ClN2O8 and a molecular weight of 450.83 g/mol. Its IUPAC name is 5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID168562827
Molecular FormulaC20H19ClN2O8
Molecular Weight450.83 g/mol
Exact Mass450.08
IUPAC Name5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOC(=O)C1=C(Nc2ccc(OCc3ccc(C(=O)O)o3)c(Cl)c2)C(=O)N(CCO)C1
InChIInChI=1S/C20H19ClN2O8/c1-29-20(28)13-9-23(6-7-24)18(25)17(13)22-11-2-4-15(14(21)8-11)30-10-12-3-5-16(31-12)19(26)27/h2-5,8,22,24H,6-7,9-10H2,1H3,(H,26,27)
InChIKeyKKZPEJOPMRIQJT-UHFFFAOYSA-N
XLogP1.88
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.83
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562832
methyl 4-(4-chloro-3-propan-2-yloxycarbonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561068
methyl 4-[3-fluoro-4-[(2-methylpyrazol-3-yl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563431
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-[3-fluoro-4-(3-methoxypropoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563719
methyl 1-(2-hydroxyethyl)-5-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-2-ylamino)-2H-pyrrole-3-carboxylate
CID 168565424
methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565802
methyl 4-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid
CID 168635116

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid (CID 168562827) is 5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid is COC(=O)C1=C(Nc2ccc(OCc3ccc(C(=O)O)o3)c(Cl)c2)C(=O)N(CCO)C1.
What is the InChIKey of 5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is KKZPEJOPMRIQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O8/c1-29-20(28)13-9-23(6-7-24)18(25)17(13)22-11-2-4-15(14(21)8-11)30-10-12-3-5-16(31-12)19(26)27/h2-5,8,22,24H,6-7,9-10H2,1H3,(H,26,27).
What are the key properties of 5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 450.83 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 168562827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).