4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid

C24H28O3 — CID 175350568

IUPAC4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
SMILESCc1cc2c(cc1C(=O)Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H28O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-18(15)21(25)13-16-6-8-17(9-7-16)22(26)27/h6-9,12,14H,10-11,13H2,1-5H3,(H,26,27)
InChIKeyBKBYHVCMCJYKSO-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.47
Rot. Bonds4

About 4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid

4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid (PubChem CID 175350568) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
PubChem CID175350568
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
SMILESCc1cc2c(cc1C(=O)Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H28O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-18(15)21(25)13-16-6-8-17(9-7-16)22(26)27/h6-9,12,14H,10-11,13H2,1-5H3,(H,26,27)
InChIKeyBKBYHVCMCJYKSO-UHFFFAOYSA-N
XLogP5.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid with MolForge

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Related Compounds

1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid
CID 159113507
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10177429
4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
CID 70007361
4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 19786971
N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 175159215
4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid
CID 70186052
4-[3-fluoro-1-hydroxy-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]benzoic acid
CID 156689197
bis((4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone);methane
CID 160784226
(E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid
CID 18939095
5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 10269289
2-methyl-4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]benzoic acid
CID 90029356

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid?
The IUPAC name of 4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid (CID 175350568) is 4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid is Cc1cc2c(cc1C(=O)Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid?
The InChIKey is BKBYHVCMCJYKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-18(15)21(25)13-16-6-8-17(9-7-16)22(26)27/h6-9,12,14H,10-11,13H2,1-5H3,(H,26,27).
What are the key properties of 4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid?
4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid has a molecular weight of 364.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 175350568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).