ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate

C24H21NO3 — CID 1049989

IUPACethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(OC)cc2)nc2ccc3ccccc3c12
InChIInChI=1S/C24H21NO3/c1-3-28-23(26)15-18-14-22(17-8-11-19(27-2)12-9-17)25-21-13-10-16-6-4-5-7-20(16)24(18)21/h4-14H,3,15H2,1-2H3
InChIKeyMPSVZSZPZTUWDP-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.17
Rot. Bonds5

About ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate

ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate (PubChem CID 1049989) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate
PubChem CID1049989
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Nameethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(OC)cc2)nc2ccc3ccccc3c12
InChIInChI=1S/C24H21NO3/c1-3-28-23(26)15-18-14-22(17-8-11-19(27-2)12-9-17)25-21-13-10-16-6-4-5-7-20(16)24(18)21/h4-14H,3,15H2,1-2H3
InChIKeyMPSVZSZPZTUWDP-UHFFFAOYSA-N
XLogP5.17
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate (CID 1049989) is ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate is CCOC(=O)Cc1cc(-c2ccc(OC)cc2)nc2ccc3ccccc3c12.
What is the InChIKey of ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate?
The InChIKey is MPSVZSZPZTUWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-3-28-23(26)15-18-14-22(17-8-11-19(27-2)12-9-17)25-21-13-10-16-6-4-5-7-20(16)24(18)21/h4-14H,3,15H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate?
ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate has a molecular weight of 371.44 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methoxyphenyl)benzo[f]quinolin-1-yl]acetate is sourced from PubChem (CID 1049989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).