ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate

C19H16ClNO2 — CID 2512575

IUPACethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CCl)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C19H16ClNO2/c1-2-23-19(22)18-16(12-20)21-15-11-7-6-10-14(15)17(18)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyALIAVAGSVSBXQU-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.82
Rot. Bonds4

About ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate

ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate (PubChem CID 2512575) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate
PubChem CID2512575
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Nameethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CCl)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C19H16ClNO2/c1-2-23-19(22)18-16(12-20)21-15-11-7-6-10-14(15)17(18)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyALIAVAGSVSBXQU-UHFFFAOYSA-N
XLogP4.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate (CID 2512575) is ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate is CCOC(=O)c1c(CCl)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate?
The InChIKey is ALIAVAGSVSBXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c1-2-23-19(22)18-16(12-20)21-15-11-7-6-10-14(15)17(18)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate?
ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate has a molecular weight of 325.80 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate is sourced from PubChem (CID 2512575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).