4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid

C23H28N2O2 — CID 50858748

IUPAC4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid
SMILESCc1cc2c(cc1/C=N/c1cc(C(=O)O)ccc1C)C(C)CC(C)(C)N2C
InChIInChI=1S/C23H28N2O2/c1-14-7-8-17(22(26)27)11-20(14)24-13-18-10-19-16(3)12-23(4,5)25(6)21(19)9-15(18)2/h7-11,13,16H,12H2,1-6H3,(H,26,27)/b24-13+
InChIKeyNUBQIZAWRFNYFM-ZMOGYAJESA-N
MW364.49 g/mol
LogP5.47
Rot. Bonds3

About 4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid

4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid (PubChem CID 50858748) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid
PubChem CID50858748
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid
SMILESCc1cc2c(cc1/C=N/c1cc(C(=O)O)ccc1C)C(C)CC(C)(C)N2C
InChIInChI=1S/C23H28N2O2/c1-14-7-8-17(22(26)27)11-20(14)24-13-18-10-19-16(3)12-23(4,5)25(6)21(19)9-15(18)2/h7-11,13,16H,12H2,1-6H3,(H,26,27)/b24-13+
InChIKeyNUBQIZAWRFNYFM-ZMOGYAJESA-N
XLogP5.47
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate
CID 50858676
N-(2,4-difluorophenyl)-1-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50858536
1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 66490899
N-(4-bromophenyl)-1-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methanimine
CID 99865637
N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-phenylacetamide
CID 99885786
N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylpropanamide
CID 50858380
1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea
CID 99885758
1-[4-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]phenyl]ethanone
CID 50859238
N-[4-(4-methoxyphenoxy)phenyl]-1-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methanimine
CID 99865632
N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 99885950
2-hydroxy-N-[(E)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885742
N-(4-bromo-2-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50859847

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid (CID 50858748) is 4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid is Cc1cc2c(cc1/C=N/c1cc(C(=O)O)ccc1C)C(C)CC(C)(C)N2C.
What is the InChIKey of 4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid?
The InChIKey is NUBQIZAWRFNYFM-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H28N2O2/c1-14-7-8-17(22(26)27)11-20(14)24-13-18-10-19-16(3)12-23(4,5)25(6)21(19)9-15(18)2/h7-11,13,16H,12H2,1-6H3,(H,26,27)/b24-13+.
What are the key properties of 4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid?
4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid has a molecular weight of 364.49 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 50858748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).