methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate

C23H27NO2 — CID 70392657

IUPACmethyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCN3C)cc1
InChIInChI=1S/C23H27NO2/c1-16(14-17-6-8-18(9-7-17)22(25)26-5)19-10-11-21-20(15-19)23(2,3)12-13-24(21)4/h6-11,14-15H,12-13H2,1-5H3/b16-14+
InChIKeyDMLRDBCCBJDNPF-JQIJEIRASA-N
MW349.47 g/mol
LogP5.15
Rot. Bonds3

About methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate

methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate (PubChem CID 70392657) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate
PubChem CID70392657
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Namemethyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCN3C)cc1
InChIInChI=1S/C23H27NO2/c1-16(14-17-6-8-18(9-7-17)22(25)26-5)19-10-11-21-20(15-19)23(2,3)12-13-24(21)4/h6-11,14-15H,12-13H2,1-5H3/b16-14+
InChIKeyDMLRDBCCBJDNPF-JQIJEIRASA-N
XLogP5.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate (CID 70392657) is methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCN3C)cc1.
What is the InChIKey of methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate?
The InChIKey is DMLRDBCCBJDNPF-JQIJEIRASA-N. The full InChI is InChI=1S/C23H27NO2/c1-16(14-17-6-8-18(9-7-17)22(25)26-5)19-10-11-21-20(15-19)23(2,3)12-13-24(21)4/h6-11,14-15H,12-13H2,1-5H3/b16-14+.
What are the key properties of methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate?
methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate has a molecular weight of 349.47 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 70392657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).