4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid

C23H25NO2 — CID 22971725

IUPAC4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid
SMILESCC(C)N1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H25NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-12,15-16H,13-14H2,1-4H3,(H,25,26)
InChIKeyOCMSZODRCJAGHL-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.68
Rot. Bonds2

About 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid

4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid (PubChem CID 22971725) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid
PubChem CID22971725
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid
SMILESCC(C)N1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H25NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-12,15-16H,13-14H2,1-4H3,(H,25,26)
InChIKeyOCMSZODRCJAGHL-UHFFFAOYSA-N
XLogP4.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid (CID 22971725) is 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid is CC(C)N1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid?
The InChIKey is OCMSZODRCJAGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-12,15-16H,13-14H2,1-4H3,(H,25,26).
What are the key properties of 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid?
4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid has a molecular weight of 347.46 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid is sourced from PubChem (CID 22971725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).