3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

C27H27NO6 — CID 21110680

IUPAC3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3cccc(O)c3)c1)CCC2
InChIInChI=1S/C27H27NO6/c1-16-12-23(28-25(31)15-26(32)33)21-6-3-7-22(21)27(16)34-20-10-11-24(30)18(14-20)9-8-17-4-2-5-19(29)13-17/h2,4-5,10-14,29-30H,3,6-9,15H2,1H3,(H,28,31)(H,32,33)
InChIKeyNYKQTFRSTRUJKK-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.89
Rot. Bonds8

About 3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (PubChem CID 21110680) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
PubChem CID21110680
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3cccc(O)c3)c1)CCC2
InChIInChI=1S/C27H27NO6/c1-16-12-23(28-25(31)15-26(32)33)21-6-3-7-22(21)27(16)34-20-10-11-24(30)18(14-20)9-8-17-4-2-5-19(29)13-17/h2,4-5,10-14,29-30H,3,6-9,15H2,1H3,(H,28,31)(H,32,33)
InChIKeyNYKQTFRSTRUJKK-UHFFFAOYSA-N
XLogP4.89
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cgs-23425
CID 9874938
2-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 9819350
2-[4-[4-Hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 44290489
3-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 9843007
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-diisopropyl-phenyl]-oxalamic acid
CID 9865669
3-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10151760
3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10174187
3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10216950
3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10238439
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-malonamic acid
CID 10269704
N-[7-(4-hydroxy-3-isopropylphenoxy)-6-methylindan-4-yl]oxamic acid
CID 10287060
N-(7-(4-hydroxy-3-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-methylindan-4-yl)malonamic acid
CID 10310671

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (CID 21110680) is 3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3cccc(O)c3)c1)CCC2.
What is the InChIKey of 3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The InChIKey is NYKQTFRSTRUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-16-12-23(28-25(31)15-26(32)33)21-6-3-7-22(21)27(16)34-20-10-11-24(30)18(14-20)9-8-17-4-2-5-19(29)13-17/h2,4-5,10-14,29-30H,3,6-9,15H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid has a molecular weight of 461.51 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[4-hydroxy-3-[2-(3-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 21110680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).