2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one

C28H23BrN2O3 — CID 163283738

IUPAC2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one
SMILESCOc1c2ccccc2c(OC)c2c1c(=O)n(C/C=C/c1ccc(Br)cc1)n2-c1ccccc1
InChIInChI=1S/C28H23BrN2O3/c1-33-26-22-12-6-7-13-23(22)27(34-2)25-24(26)28(32)30(31(25)21-10-4-3-5-11-21)18-8-9-19-14-16-20(29)17-15-19/h3-17H,18H2,1-2H3/b9-8+
InChIKeyLLJWTAJDLYGQBU-CMDGGOBGSA-N
MW515.41 g/mol
LogP6.44
Rot. Bonds6

About 2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one

2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one (PubChem CID 163283738) has the molecular formula C28H23BrN2O3 and a molecular weight of 515.41 g/mol. Its IUPAC name is 2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one.

Molecular Properties

Compound Name2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one
PubChem CID163283738
Molecular FormulaC28H23BrN2O3
Molecular Weight515.41 g/mol
Exact Mass514.09
IUPAC Name2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one
SMILESCOc1c2ccccc2c(OC)c2c1c(=O)n(C/C=C/c1ccc(Br)cc1)n2-c1ccccc1
InChIInChI=1S/C28H23BrN2O3/c1-33-26-22-12-6-7-13-23(22)27(34-2)25-24(26)28(32)30(31(25)21-10-4-3-5-11-21)18-8-9-19-14-16-20(29)17-15-19/h3-17H,18H2,1-2H3/b9-8+
InChIKeyLLJWTAJDLYGQBU-CMDGGOBGSA-N
XLogP6.44
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,9-dimethoxy-2-(3-oxo-3-phenylpropyl)-1-phenylbenzo[f]indazol-3-one
CID 163283703
4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole
CID 163283694
6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one
CID 114585113
1-bromo-4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]benzene
CID 101485865
[3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium
CID 53239597
2-[(E)-3-(4-bromophenyl)prop-2-enoxy]isoindole-1,3-dione
CID 23353082
1-[3-(benzenesulfonyl)prop-1-enyl]-4-methoxybenzene
CID 74601306
6,7-dimethoxy-3-[(E)-3-phenylprop-2-enyl]quinazolin-4-one
CID 29148303
4-(4-methoxyphenyl)-2-[3-(4-methylphenyl)prop-2-enyl]pyridazin-3-one
CID 68849569
1-[(Z)-2-(4-bromophenyl)-1-phenylethenyl]naphthalene
CID 144810159
1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
CID 4294571
2-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 6306933

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one?
The IUPAC name of 2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one (CID 163283738) is 2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one.
What is the SMILES notation for 2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one?
The canonical SMILES for 2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one is COc1c2ccccc2c(OC)c2c1c(=O)n(C/C=C/c1ccc(Br)cc1)n2-c1ccccc1.
What is the InChIKey of 2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one?
The InChIKey is LLJWTAJDLYGQBU-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H23BrN2O3/c1-33-26-22-12-6-7-13-23(22)27(34-2)25-24(26)28(32)30(31(25)21-10-4-3-5-11-21)18-8-9-19-14-16-20(29)17-15-19/h3-17H,18H2,1-2H3/b9-8+.
What are the key properties of 2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one?
2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one has a molecular weight of 515.41 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-bromophenyl)prop-2-enyl]-4,9-dimethoxy-1-phenylbenzo[f]indazol-3-one is sourced from PubChem (CID 163283738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).