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

C23H29NO2 — CID 10784137

IUPAC4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
SMILESCc1cc2c(cc1N(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H29NO2/c1-15-13-18-19(23(4,5)12-11-22(18,2)3)14-20(15)24(6)17-9-7-16(8-10-17)21(25)26/h7-10,13-14H,11-12H2,1-6H3,(H,25,26)
InChIKeySWCQTVCQUBENGO-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.81
Rot. Bonds3

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

4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid (PubChem CID 10784137) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
PubChem CID10784137
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
SMILESCc1cc2c(cc1N(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H29NO2/c1-15-13-18-19(23(4,5)12-11-22(18,2)3)14-20(15)24(6)17-9-7-16(8-10-17)21(25)26/h7-10,13-14H,11-12H2,1-6H3,(H,25,26)
InChIKeySWCQTVCQUBENGO-UHFFFAOYSA-N
XLogP5.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid?
The IUPAC name of 4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid (CID 10784137) is 4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid is Cc1cc2c(cc1N(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid?
The InChIKey is SWCQTVCQUBENGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-15-13-18-19(23(4,5)12-11-22(18,2)3)14-20(15)24(6)17-9-7-16(8-10-17)21(25)26/h7-10,13-14H,11-12H2,1-6H3,(H,25,26).
What are the key properties of 4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid?
4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid has a molecular weight of 351.49 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid is sourced from PubChem (CID 10784137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).