3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid

C22H24BrNO5 — CID 70683843

IUPAC3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)c3c2CCCC3)ccc1O
InChIInChI=1S/C22H24BrNO5/c1-12(2)16-9-13(7-8-19(16)25)29-22-15-6-4-3-5-14(15)18(10-17(22)23)24-20(26)11-21(27)28/h7-10,12,25H,3-6,11H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyGZEXEJKRKKWNSD-UHFFFAOYSA-N
MW462.34 g/mol
LogP5.36
Rot. Bonds6

About 3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid

3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid (PubChem CID 70683843) has the molecular formula C22H24BrNO5 and a molecular weight of 462.34 g/mol. Its IUPAC name is 3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid
PubChem CID70683843
Molecular FormulaC22H24BrNO5
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC Name3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)c3c2CCCC3)ccc1O
InChIInChI=1S/C22H24BrNO5/c1-12(2)16-9-13(7-8-19(16)25)29-22-15-6-4-3-5-14(15)18(10-17(22)23)24-20(26)11-21(27)28/h7-10,12,25H,3-6,11H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyGZEXEJKRKKWNSD-UHFFFAOYSA-N
XLogP5.36
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid (CID 70683843) is 3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid is CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)c3c2CCCC3)ccc1O.
What is the InChIKey of 3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid?
The InChIKey is GZEXEJKRKKWNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO5/c1-12(2)16-9-13(7-8-19(16)25)29-22-15-6-4-3-5-14(15)18(10-17(22)23)24-20(26)11-21(27)28/h7-10,12,25H,3-6,11H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid?
3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid has a molecular weight of 462.34 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 70683843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).