2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid

C21H22ClNO4 — CID 58885586

IUPAC2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(NC(=O)C(=O)O)c3c2CCC3)ccc1O
InChIInChI=1S/C21H22ClNO4/c1-11(2)15-8-12(6-7-19(15)24)9-16-13-4-3-5-14(13)18(10-17(16)22)23-20(25)21(26)27/h6-8,10-11,24H,3-5,9H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyNDXICZLQXQPACC-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.27
Rot. Bonds4

About 2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid

2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (PubChem CID 58885586) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
PubChem CID58885586
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
SMILESCC(C)c1cc(Cc2c(Cl)cc(NC(=O)C(=O)O)c3c2CCC3)ccc1O
InChIInChI=1S/C21H22ClNO4/c1-11(2)15-8-12(6-7-19(15)24)9-16-13-4-3-5-14(13)18(10-17(16)22)23-20(25)21(26)27/h6-8,10-11,24H,3-5,9H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyNDXICZLQXQPACC-UHFFFAOYSA-N
XLogP4.27
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]-2-methylprop-2-enoic acid;ethane
CID 162522712
4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenol
CID 162522320
(E)-3-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]prop-2-enoic acid
CID 162522770
2-[3,5-dichloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]anilino]acetyl chloride
CID 162522792
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfinylacetic acid
CID 162522810
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]acetic acid
CID 162522675
N-cyclobutyl-2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 166119164
2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid
CID 162522555
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 139426677

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid (CID 58885586) is 2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is CC(C)c1cc(Cc2c(Cl)cc(NC(=O)C(=O)O)c3c2CCC3)ccc1O.
What is the InChIKey of 2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
The InChIKey is NDXICZLQXQPACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-11(2)15-8-12(6-7-19(15)24)9-16-13-4-3-5-14(13)18(10-17(16)22)23-20(25)21(26)27/h6-8,10-11,24H,3-5,9H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid?
2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid has a molecular weight of 387.86 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-7-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 58885586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).