3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid

C18H17NO5 — CID 20609130

IUPAC3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(Oc2ccc(O)c3c2CCC3)cc1
InChIInChI=1S/C18H17NO5/c20-15-8-9-16(14-3-1-2-13(14)15)24-12-6-4-11(5-7-12)19-17(21)10-18(22)23/h4-9,20H,1-3,10H2,(H,19,21)(H,22,23)
InChIKeyLWYXVCHRLKWTSX-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.09
Rot. Bonds5

About 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid

3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid (PubChem CID 20609130) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid
PubChem CID20609130
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(Oc2ccc(O)c3c2CCC3)cc1
InChIInChI=1S/C18H17NO5/c20-15-8-9-16(14-3-1-2-13(14)15)24-12-6-4-11(5-7-12)19-17(21)10-18(22)23/h4-9,20H,1-3,10H2,(H,19,21)(H,22,23)
InChIKeyLWYXVCHRLKWTSX-UHFFFAOYSA-N
XLogP3.09
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate
CID 90982766
3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid
CID 69259534
3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633
3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid
CID 142087907
3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoic acid
CID 25125183
2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid
CID 18614115
4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid
CID 66748674
[2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23738398
3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid
CID 62232243
3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 58885488
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenoxy]phenyl]acetamide
CID 647483

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid (CID 20609130) is 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc(Oc2ccc(O)c3c2CCC3)cc1.
What is the InChIKey of 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid?
The InChIKey is LWYXVCHRLKWTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c20-15-8-9-16(14-3-1-2-13(14)15)24-12-6-4-11(5-7-12)19-17(21)10-18(22)23/h4-9,20H,1-3,10H2,(H,19,21)(H,22,23).
What are the key properties of 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid?
3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid has a molecular weight of 327.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 20609130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).