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

C25H23NO4 — CID 3648105

IUPACethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(OC)c(OC)c2)nc2ccc3ccccc3c12
InChIInChI=1S/C25H23NO4/c1-4-30-24(27)15-18-13-21(17-10-12-22(28-2)23(14-17)29-3)26-20-11-9-16-7-5-6-8-19(16)25(18)20/h5-14H,4,15H2,1-3H3
InChIKeyMGSOLVHHSIDABL-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.18
Rot. Bonds6

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

ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate (PubChem CID 3648105) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate
PubChem CID3648105
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Nameethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(OC)c(OC)c2)nc2ccc3ccccc3c12
InChIInChI=1S/C25H23NO4/c1-4-30-24(27)15-18-13-21(17-10-12-22(28-2)23(14-17)29-3)26-20-11-9-16-7-5-6-8-19(16)25(18)20/h5-14H,4,15H2,1-3H3
InChIKeyMGSOLVHHSIDABL-UHFFFAOYSA-N
XLogP5.18
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid
CID 7261584
3-(3-methoxy-4-phenylmethoxyphenyl)-1-methylbenzo[f]quinoline
CID 3111565
carbonic acid;2-(3,4-dimethoxyphenyl)quinoline
CID 70367637
[2-(3,4-dimethoxyphenyl)quinolin-4-yl] hydrogen carbonate
CID 70367689
ethyl 4-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]benzoate
CID 4580773
2-(3,4-dimethoxyphenyl)-N-naphthalen-1-ylquinoline-4-carboxamide
CID 3253298
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903
[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4259485
(2-benzamido-2-oxoethyl) 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 42968678
2-(3,4-dimethoxyphenyl)-N,N-bis(prop-2-enyl)quinoline-4-carboxamide
CID 3494981
2-(3,4-dimethoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4745196
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 8820337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate (CID 3648105) is ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate is CCOC(=O)Cc1cc(-c2ccc(OC)c(OC)c2)nc2ccc3ccccc3c12.
What is the InChIKey of ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate?
The InChIKey is MGSOLVHHSIDABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-4-30-24(27)15-18-13-21(17-10-12-22(28-2)23(14-17)29-3)26-20-11-9-16-7-5-6-8-19(16)25(18)20/h5-14H,4,15H2,1-3H3.
What are the key properties of ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate?
ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate has a molecular weight of 401.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate is sourced from PubChem (CID 3648105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).