ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate

C29H29NO2 — CID 18931456

IUPACethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)N(c2ccc(C)cc2)CCC3(C)C)cc1
InChIInChI=1S/C29H29NO2/c1-5-32-28(31)24-13-10-22(11-14-24)8-9-23-12-17-26-27(20-23)30(19-18-29(26,3)4)25-15-6-21(2)7-16-25/h6-7,10-17,20H,5,18-19H2,1-4H3
InChIKeyBHPUUGXMBAPWPZ-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.39
Rot. Bonds3

About ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate

ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate (PubChem CID 18931456) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate
PubChem CID18931456
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Nameethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)N(c2ccc(C)cc2)CCC3(C)C)cc1
InChIInChI=1S/C29H29NO2/c1-5-32-28(31)24-13-10-22(11-14-24)8-9-23-12-17-26-27(20-23)30(19-18-29(26,3)4)25-15-6-21(2)7-16-25/h6-7,10-17,20H,5,18-19H2,1-4H3
InChIKeyBHPUUGXMBAPWPZ-UHFFFAOYSA-N
XLogP6.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate (CID 18931456) is ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)N(c2ccc(C)cc2)CCC3(C)C)cc1.
What is the InChIKey of ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate?
The InChIKey is BHPUUGXMBAPWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO2/c1-5-32-28(31)24-13-10-22(11-14-24)8-9-23-12-17-26-27(20-23)30(19-18-29(26,3)4)25-15-6-21(2)7-16-25/h6-7,10-17,20H,5,18-19H2,1-4H3.
What are the key properties of ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate?
ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate has a molecular weight of 423.56 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate is sourced from PubChem (CID 18931456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).