2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid

C24H20ClNO5 — CID 58885615

IUPAC2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(-c3ccccc3Cl)c1)CCC2
InChIInChI=1S/C24H20ClNO5/c1-13-11-20(26-23(28)24(29)30)16-6-4-7-17(16)22(13)31-14-9-10-21(27)18(12-14)15-5-2-3-8-19(15)25/h2-3,5,8-12,27H,4,6-7H2,1H3,(H,26,28)(H,29,30)
InChIKeyLBUXPKNYVRBEOV-UHFFFAOYSA-N
MW437.88 g/mol
LogP5.33
Rot. Bonds4

About 2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid

2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (PubChem CID 58885615) has the molecular formula C24H20ClNO5 and a molecular weight of 437.88 g/mol. Its IUPAC name is 2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
PubChem CID58885615
Molecular FormulaC24H20ClNO5
Molecular Weight437.88 g/mol
Exact Mass437.10
IUPAC Name2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(-c3ccccc3Cl)c1)CCC2
InChIInChI=1S/C24H20ClNO5/c1-13-11-20(26-23(28)24(29)30)16-6-4-7-17(16)22(13)31-14-9-10-21(27)18(12-14)15-5-2-3-8-19(15)25/h2-3,5,8-12,27H,4,6-7H2,1H3,(H,26,28)(H,29,30)
InChIKeyLBUXPKNYVRBEOV-UHFFFAOYSA-N
XLogP5.33
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.88
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (CID 58885615) is 2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(-c3ccccc3Cl)c1)CCC2.
What is the InChIKey of 2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The InChIKey is LBUXPKNYVRBEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO5/c1-13-11-20(26-23(28)24(29)30)16-6-4-7-17(16)22(13)31-14-9-10-21(27)18(12-14)15-5-2-3-8-19(15)25/h2-3,5,8-12,27H,4,6-7H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid has a molecular weight of 437.88 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 58885615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).