2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid

C26H18BrNO5 — CID 86599556

IUPAC2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H18BrNO5/c1-15(26(30)31)24-23(17-5-3-2-4-6-17)20-12-18(27)8-9-19(20)25(29)28(24)13-16-7-10-21-22(11-16)33-14-32-21/h2-12H,1,13-14H2,(H,30,31)
InChIKeyDZJKRNGWGGMGCH-UHFFFAOYSA-N
MW504.34 g/mol
LogP5.31
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid

2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid (PubChem CID 86599556) has the molecular formula C26H18BrNO5 and a molecular weight of 504.34 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid
PubChem CID86599556
Molecular FormulaC26H18BrNO5
Molecular Weight504.34 g/mol
Exact Mass503.04
IUPAC Name2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H18BrNO5/c1-15(26(30)31)24-23(17-5-3-2-4-6-17)20-12-18(27)8-9-19(20)25(29)28(24)13-16-7-10-21-22(11-16)33-14-32-21/h2-12H,1,13-14H2,(H,30,31)
InChIKeyDZJKRNGWGGMGCH-UHFFFAOYSA-N
XLogP5.31
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.34
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-N-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxamide
CID 90763352
6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060750
3-acetyl-6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]-4-phenylisoquinolin-1-one
CID 23060581
2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one
CID 87717057
methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
CID 69157217
methyl 6-bromo-2-[[4-(methoxycarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 87716861
6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060808
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide
CID 22429743
methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155704
4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid
CID 69155964
methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155764

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid (CID 86599556) is 2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid is C=C(C(=O)O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid?
The InChIKey is DZJKRNGWGGMGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrNO5/c1-15(26(30)31)24-23(17-5-3-2-4-6-17)20-12-18(27)8-9-19(20)25(29)28(24)13-16-7-10-21-22(11-16)33-14-32-21/h2-12H,1,13-14H2,(H,30,31).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid?
2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid has a molecular weight of 504.34 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinolin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 86599556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).