methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C20H18BrIO2 — CID 163263094

IUPACmethyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(C)C(Br)=C2c1ccc(I)cc1
InChIInChI=1S/C20H18BrIO2/c1-12-3-4-14-11-15(20(23)24-2)7-10-17(14)18(19(12)21)13-5-8-16(22)9-6-13/h5-12H,3-4H2,1-2H3
InChIKeyLTULFMGDCDZTDF-UHFFFAOYSA-N
MW497.17 g/mol
LogP5.81
Rot. Bonds2

About methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 163263094) has the molecular formula C20H18BrIO2 and a molecular weight of 497.17 g/mol. Its IUPAC name is methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID163263094
Molecular FormulaC20H18BrIO2
Molecular Weight497.17 g/mol
Exact Mass495.95
IUPAC Namemethyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(C)C(Br)=C2c1ccc(I)cc1
InChIInChI=1S/C20H18BrIO2/c1-12-3-4-14-11-15(20(23)24-2)7-10-17(14)18(19(12)21)13-5-8-16(22)9-6-13/h5-12H,3-4H2,1-2H3
InChIKeyLTULFMGDCDZTDF-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.17
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate with MolForge

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Related Compounds

methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
CID 171637549
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 6-bromo-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262251
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl 1-formyl-2,3-dihydro-1H-indene-5-carboxylate
CID 86071683
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl (6Z)-6-(cyclopentylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 66722546
methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 66722983
6-methoxycarbonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 71383857
methyl 7-fluoro-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 58406815
methyl 6-bromo-5-[4-[[1-(3,3,3-trifluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163263068

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 163263094) is methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is COC(=O)c1ccc2c(c1)CCC(C)C(Br)=C2c1ccc(I)cc1.
What is the InChIKey of methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is LTULFMGDCDZTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrIO2/c1-12-3-4-14-11-15(20(23)24-2)7-10-17(14)18(19(12)21)13-5-8-16(22)9-6-13/h5-12H,3-4H2,1-2H3.
What are the key properties of methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 497.17 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-(4-iodophenyl)-7-methyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 163263094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).