(9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C19H14Br2O2 — CID 102450117

IUPAC(9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCOc1ccc(C#C[C@@H]2CC3OC2c2cc(Br)c(Br)cc23)cc1
InChIInChI=1S/C19H14Br2O2/c1-22-13-6-3-11(4-7-13)2-5-12-8-18-14-9-16(20)17(21)10-15(14)19(12)23-18/h3-4,6-7,9-10,12,18-19H,8H2,1H3/t12-,18?,19?/m1/s1
InChIKeyRTJUXJDWEPQAFH-PIHIASKNSA-N
MW434.13 g/mol
LogP5.40
Rot. Bonds1

About (9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 102450117) has the molecular formula C19H14Br2O2 and a molecular weight of 434.13 g/mol. Its IUPAC name is (9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID102450117
Molecular FormulaC19H14Br2O2
Molecular Weight434.13 g/mol
Exact Mass431.94
IUPAC Name(9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCOc1ccc(C#C[C@@H]2CC3OC2c2cc(Br)c(Br)cc23)cc1
InChIInChI=1S/C19H14Br2O2/c1-22-13-6-3-11(4-7-13)2-5-12-8-18-14-9-16(20)17(21)10-15(14)19(12)23-18/h3-4,6-7,9-10,12,18-19H,8H2,1H3/t12-,18?,19?/m1/s1
InChIKeyRTJUXJDWEPQAFH-PIHIASKNSA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.13
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene 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

5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 90262371
3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102499489
cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid
CID 90673059
9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 134953311
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene
CID 59356855
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 102497691
(2R,4S)-6-bromo-7-methoxy-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydro-2H-chromene
CID 42645227
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175531941
4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane
CID 168860738

Frequently Asked Questions

What is the IUPAC name of (9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 102450117) is (9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is COc1ccc(C#C[C@@H]2CC3OC2c2cc(Br)c(Br)cc23)cc1.
What is the InChIKey of (9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is RTJUXJDWEPQAFH-PIHIASKNSA-N. The full InChI is InChI=1S/C19H14Br2O2/c1-22-13-6-3-11(4-7-13)2-5-12-8-18-14-9-16(20)17(21)10-15(14)19(12)23-18/h3-4,6-7,9-10,12,18-19H,8H2,1H3/t12-,18?,19?/m1/s1.
What are the key properties of (9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
(9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 434.13 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 102450117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).