[(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate

C19H16BrNO3 — CID 174491152

IUPAC[(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate
SMILESCCn1cc(C(OC=O)c2ccccc2)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C19H16BrNO3/c1-2-21-11-16(18(23)15-9-8-14(20)10-17(15)21)19(24-12-22)13-6-4-3-5-7-13/h3-12,19H,2H2,1H3
InChIKeyQIJHQWVXBCOZSA-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.05
Rot. Bonds5

About [(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate

[(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate (PubChem CID 174491152) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is [(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate.

Molecular Properties

Compound Name[(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate
PubChem CID174491152
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name[(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate
SMILESCCn1cc(C(OC=O)c2ccccc2)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C19H16BrNO3/c1-2-21-11-16(18(23)15-9-8-14(20)10-17(15)21)19(24-12-22)13-6-4-3-5-7-13/h3-12,19H,2H2,1H3
InChIKeyQIJHQWVXBCOZSA-UHFFFAOYSA-N
XLogP4.05
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate?
The IUPAC name of [(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate (CID 174491152) is [(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate.
What is the SMILES notation for [(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate?
The canonical SMILES for [(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate is CCn1cc(C(OC=O)c2ccccc2)c(=O)c2ccc(Br)cc21.
What is the InChIKey of [(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate?
The InChIKey is QIJHQWVXBCOZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-2-21-11-16(18(23)15-9-8-14(20)10-17(15)21)19(24-12-22)13-6-4-3-5-7-13/h3-12,19H,2H2,1H3.
What are the key properties of [(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate?
[(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate has a molecular weight of 386.25 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-bromo-1-ethyl-4-oxoquinolin-3-yl)-phenylmethyl] formate is sourced from PubChem (CID 174491152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).