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

C27H27NO6 — CID 10310671

IUPAC3-[[7-[4-hydroxy-3-[2-(4-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(CCc3ccc(O)cc3)c1)CCC2
InChIInChI=1S/C27H27NO6/c1-16-13-23(28-25(31)15-26(32)33)21-3-2-4-22(21)27(16)34-20-11-12-24(30)18(14-20)8-5-17-6-9-19(29)10-7-17/h6-7,9-14,29-30H,2-5,8,15H2,1H3,(H,28,31)(H,32,33)
InChIKeyWKLHZIAKMGWJJS-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.89
Rot. Bonds8

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

3-[[7-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (PubChem CID 10310671) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-[[7-[4-hydroxy-3-[2-(4-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-(4-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
PubChem CID10310671
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name3-[[7-[4-hydroxy-3-[2-(4-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(CCc3ccc(O)cc3)c1)CCC2
InChIInChI=1S/C27H27NO6/c1-16-13-23(28-25(31)15-26(32)33)21-3-2-4-22(21)27(16)34-20-11-12-24(30)18(14-20)8-5-17-6-9-19(29)10-7-17/h6-7,9-14,29-30H,2-5,8,15H2,1H3,(H,28,31)(H,32,33)
InChIKeyWKLHZIAKMGWJJS-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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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-hydroxy-3-[2-(4-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-(4-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (CID 10310671) is 3-[[7-[4-hydroxy-3-[2-(4-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-(4-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-(4-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(CCc3ccc(O)cc3)c1)CCC2.
What is the InChIKey of 3-[[7-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The InChIKey is WKLHZIAKMGWJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-16-13-23(28-25(31)15-26(32)33)21-3-2-4-22(21)27(16)34-20-11-12-24(30)18(14-20)8-5-17-6-9-19(29)10-7-17/h6-7,9-14,29-30H,2-5,8,15H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 3-[[7-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
3-[[7-[4-hydroxy-3-[2-(4-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-(4-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 10310671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).