2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid

C21H22ClNO5 — CID 58885601

IUPAC2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(C(=O)NCC(=O)O)c3c2CCC3)ccc1O
InChIInChI=1S/C21H22ClNO5/c1-11(2)15-8-12(6-7-18(15)24)28-20-14-5-3-4-13(14)16(9-17(20)22)21(27)23-10-19(25)26/h6-9,11,24H,3-5,10H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyLRFBMRICZODCQZ-UHFFFAOYSA-N
MW403.86 g/mol
LogP4.26
Rot. Bonds6

About 2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid

2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid (PubChem CID 58885601) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is 2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid
PubChem CID58885601
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(C(=O)NCC(=O)O)c3c2CCC3)ccc1O
InChIInChI=1S/C21H22ClNO5/c1-11(2)15-8-12(6-7-18(15)24)28-20-14-5-3-4-13(14)16(9-17(20)22)21(27)23-10-19(25)26/h6-9,11,24H,3-5,10H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyLRFBMRICZODCQZ-UHFFFAOYSA-N
XLogP4.26
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid
CID 10151541
2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid
CID 87656667
2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid
CID 46851470
ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
CID 90855648
[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate
CID 91355858
3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 58885488
2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid
CID 18415126
2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
CID 69464105
2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid
CID 68757069
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859
ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate
CID 10435581
[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid
CID 143340199

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid (CID 58885601) is 2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid is CC(C)c1cc(Oc2c(Cl)cc(C(=O)NCC(=O)O)c3c2CCC3)ccc1O.
What is the InChIKey of 2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid?
The InChIKey is LRFBMRICZODCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-11(2)15-8-12(6-7-18(15)24)28-20-14-5-3-4-13(14)16(9-17(20)22)21(27)23-10-19(25)26/h6-9,11,24H,3-5,10H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid?
2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid has a molecular weight of 403.86 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 58885601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).