methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate

C22H23NO4 — CID 134913852

IUPACmethyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate
SMILESCCOC(OCC)c1cc(-c2ccc(C(=O)OC)cc2)nc2ccccc12
InChIInChI=1S/C22H23NO4/c1-4-26-22(27-5-2)18-14-20(23-19-9-7-6-8-17(18)19)15-10-12-16(13-11-15)21(24)25-3/h6-14,22H,4-5H2,1-3H3
InChIKeyZKXAGSJQXMJWED-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.76
Rot. Bonds7

About methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate

methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate (PubChem CID 134913852) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate
PubChem CID134913852
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namemethyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate
SMILESCCOC(OCC)c1cc(-c2ccc(C(=O)OC)cc2)nc2ccccc12
InChIInChI=1S/C22H23NO4/c1-4-26-22(27-5-2)18-14-20(23-19-9-7-6-8-17(18)19)15-10-12-16(13-11-15)21(24)25-3/h6-14,22H,4-5H2,1-3H3
InChIKeyZKXAGSJQXMJWED-UHFFFAOYSA-N
XLogP4.76
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Cinchophen
CID 8593
Brequinar
CID 57030
Neocinchophen
CID 68089
6-Methyl-2-phenylquinoline-4-carboxylic acid
CID 698707
2-([1,1'-Biphenyl]-4-yl)quinoline-4-carboxylic Acid
CID 2063288
2-Methylquinoline-3-carboxylic acid ethyl ester
CID 647634
Brequinar Sodium
CID 23663964
Brequinar Analog
CID 1543
3-Methyl-2-phenylquinoline-4-carboxylic acid
CID 673710
2-(4-Cyclohexylphenyl)quinoline-4-carboxylic acid
CID 1830299
Methyl 2-chloroquinoline-4-carboxylate
CID 5202936
2-(2,4-Dimethylphenyl)quinoline-4-carboxylic acid
CID 230602

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate (CID 134913852) is methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate is CCOC(OCC)c1cc(-c2ccc(C(=O)OC)cc2)nc2ccccc12.
What is the InChIKey of methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate?
The InChIKey is ZKXAGSJQXMJWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-4-26-22(27-5-2)18-14-20(23-19-9-7-6-8-17(18)19)15-10-12-16(13-11-15)21(24)25-3/h6-14,22H,4-5H2,1-3H3.
What are the key properties of methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate?
methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate has a molecular weight of 365.43 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate is sourced from PubChem (CID 134913852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).