4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid

C24H28O4 — CID 21474501

IUPAC4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid
SMILESCC(OC(=O)c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H28O4/c1-15(28-22(27)17-8-6-16(7-9-17)21(25)26)18-10-11-19-20(14-18)24(4,5)13-12-23(19,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)
InChIKeyQHMOPZIZOBBDJY-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.65
Rot. Bonds4

About 4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid

4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid (PubChem CID 21474501) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid
PubChem CID21474501
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid
SMILESCC(OC(=O)c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H28O4/c1-15(28-22(27)17-8-6-16(7-9-17)21(25)26)18-10-11-19-20(14-18)24(4,5)13-12-23(19,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)
InChIKeyQHMOPZIZOBBDJY-UHFFFAOYSA-N
XLogP5.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid?
The IUPAC name of 4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid (CID 21474501) is 4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid is CC(OC(=O)c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid?
The InChIKey is QHMOPZIZOBBDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-15(28-22(27)17-8-6-16(7-9-17)21(25)26)18-10-11-19-20(14-18)24(4,5)13-12-23(19,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26).
What are the key properties of 4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid?
4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid has a molecular weight of 380.48 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 21474501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).