4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid

C27H27NO2 — CID 54369153

IUPAC4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid
SMILESCc1ccc(N2CCC(C)(C)c3ccc(C=Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIInChI=1S/C27H27NO2/c1-19-4-13-23(14-5-19)28-17-16-27(2,3)24-15-10-21(18-25(24)28)7-6-20-8-11-22(12-9-20)26(29)30/h4-15,18H,16-17H2,1-3H3,(H,29,30)
InChIKeyURXPYYVXADVQJL-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.68
Rot. Bonds4

About 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid

4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid (PubChem CID 54369153) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid
PubChem CID54369153
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid
SMILESCc1ccc(N2CCC(C)(C)c3ccc(C=Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIInChI=1S/C27H27NO2/c1-19-4-13-23(14-5-19)28-17-16-27(2,3)24-15-10-21(18-25(24)28)7-6-20-8-11-22(12-9-20)26(29)30/h4-15,18H,16-17H2,1-3H3,(H,29,30)
InChIKeyURXPYYVXADVQJL-UHFFFAOYSA-N
XLogP6.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate
CID 18931456
4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 70259589
4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 70455133
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid
CID 70214603
4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 66896163
4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 89264770
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 90996188
4-[(E)-2-[3-(4-hydroxybutyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 10158272
4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid
CID 58174933
4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid (CID 54369153) is 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid is Cc1ccc(N2CCC(C)(C)c3ccc(C=Cc4ccc(C(=O)O)cc4)cc32)cc1.
What is the InChIKey of 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid?
The InChIKey is URXPYYVXADVQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-19-4-13-23(14-5-19)28-17-16-27(2,3)24-15-10-21(18-25(24)28)7-6-20-8-11-22(12-9-20)26(29)30/h4-15,18H,16-17H2,1-3H3,(H,29,30).
What are the key properties of 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid?
4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid has a molecular weight of 397.52 g/mol, XLogP of 6.68, 4 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-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethenyl]benzoic acid is sourced from PubChem (CID 54369153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).