methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate

C25H19NO5 — CID 25181855

IUPACmethyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C25H19NO5/c1-29-25(28)23-19(13-16-11-12-21-22(14-16)31-15-30-21)24(27)18-9-5-6-10-20(18)26(23)17-7-3-2-4-8-17/h2-12,14H,13,15H2,1H3
InChIKeyOWVCXEOYOCSGLA-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.10
Rot. Bonds4

About methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate

methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 25181855) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID25181855
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Namemethyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C25H19NO5/c1-29-25(28)23-19(13-16-11-12-21-22(14-16)31-15-30-21)24(27)18-9-5-6-10-20(18)26(23)17-7-3-2-4-8-17/h2-12,14H,13,15H2,1H3
InChIKeyOWVCXEOYOCSGLA-UHFFFAOYSA-N
XLogP4.10
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846264
methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846189
methyl 7-fluoro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846190
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate
CID 95921852
methyl 7-chloro-3-[[4-(2,3-dihydroxypropylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846242
methyl 3-[(chloroamino)methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate
CID 89391689
4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 158937770
1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid
CID 71821437
(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium
CID 123768763
ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846219
methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate
CID 101232877
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30131932

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate (CID 25181855) is methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc2n1-c1ccccc1.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is OWVCXEOYOCSGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5/c1-29-25(28)23-19(13-16-11-12-21-22(14-16)31-15-30-21)24(27)18-9-5-6-10-20(18)26(23)17-7-3-2-4-8-17/h2-12,14H,13,15H2,1H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 25181855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).