5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid

C19H18N2O7 — CID 168558477

IUPAC5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid
SMILESCc1cc(OCc2ccc(C(=O)O)o2)ccc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C19H18N2O7/c1-11-8-12(27-10-13-3-5-16(28-13)19(25)26)2-4-14(11)20-15-9-17(23)21(6-7-22)18(15)24/h2-5,8-9,20,22H,6-7,10H2,1H3,(H,25,26)
InChIKeyDCDUDBVUPSLVEL-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.52
Rot. Bonds8

About 5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid

5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 168558477) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is 5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid
PubChem CID168558477
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid
SMILESCc1cc(OCc2ccc(C(=O)O)o2)ccc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C19H18N2O7/c1-11-8-12(27-10-13-3-5-16(28-13)19(25)26)2-4-14(11)20-15-9-17(23)21(6-7-22)18(15)24/h2-5,8-9,20,22H,6-7,10H2,1H3,(H,25,26)
InChIKeyDCDUDBVUPSLVEL-UHFFFAOYSA-N
XLogP1.52
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
CID 168557775
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
3-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559042
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylphenyl]acetamide
CID 168556139
1-(2-hydroxyethyl)-3-[4-(pyridin-4-ylmethoxy)anilino]pyrrole-2,5-dione
CID 168558973
5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid
CID 172978780
N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide
CID 168557131
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-2-methylpropanamide
CID 168557345
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]furan-2-carboxamide
CID 168558026
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid (CID 168558477) is 5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid is Cc1cc(OCc2ccc(C(=O)O)o2)ccc1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is DCDUDBVUPSLVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-11-8-12(27-10-13-3-5-16(28-13)19(25)26)2-4-14(11)20-15-9-17(23)21(6-7-22)18(15)24/h2-5,8-9,20,22H,6-7,10H2,1H3,(H,25,26).
What are the key properties of 5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 386.36 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 168558477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).