2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate

C36H52Br2O8 — CID 158892700

IUPAC2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
SMILESC.C.COC(=O)C1(CCCCCBr)Cc2cc(OC)c(OC)cc2C1=O.COc1cc2c(cc1OC)C(=O)C(CCCCCBr)C2
InChIInChI=1S/C18H23BrO5.C16H21BrO3.2CH4/c1-22-14-9-12-11-18(17(21)24-3,7-5-4-6-8-19)16(20)13(12)10-15(14)23-2;1-19-14-9-12-8-11(6-4-3-5-7-17)16(18)13(12)10-15(14)20-2;;/h9-10H,4-8,11H2,1-3H3;9-11H,3-8H2,1-2H3;2*1H4
InChIKeyJELAGSZDKPVQKW-UHFFFAOYSA-N
MW772.61 g/mol
LogP8.84
Rot. Bonds15

About 2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate

2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 158892700) has the molecular formula C36H52Br2O8 and a molecular weight of 772.61 g/mol. Its IUPAC name is 2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Name2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
PubChem CID158892700
Molecular FormulaC36H52Br2O8
Molecular Weight772.61 g/mol
Exact Mass770.20
IUPAC Name2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
SMILESC.C.COC(=O)C1(CCCCCBr)Cc2cc(OC)c(OC)cc2C1=O.COc1cc2c(cc1OC)C(=O)C(CCCCCBr)C2
InChIInChI=1S/C18H23BrO5.C16H21BrO3.2CH4/c1-22-14-9-12-11-18(17(21)24-3,7-5-4-6-8-19)16(20)13(12)10-15(14)23-2;1-19-14-9-12-8-11(6-4-3-5-7-17)16(18)13(12)10-15(14)20-2;;/h9-10H,4-8,11H2,1-3H3;9-11H,3-8H2,1-2H3;2*1H4
InChIKeyJELAGSZDKPVQKW-UHFFFAOYSA-N
XLogP8.84
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.61
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of 2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate (CID 158892700) is 2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for 2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for 2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate is C.C.COC(=O)C1(CCCCCBr)Cc2cc(OC)c(OC)cc2C1=O.COc1cc2c(cc1OC)C(=O)C(CCCCCBr)C2.
What is the InChIKey of 2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is JELAGSZDKPVQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO5.C16H21BrO3.2CH4/c1-22-14-9-12-11-18(17(21)24-3,7-5-4-6-8-19)16(20)13(12)10-15(14)23-2;1-19-14-9-12-8-11(6-4-3-5-7-17)16(18)13(12)10-15(14)20-2;;/h9-10H,4-8,11H2,1-3H3;9-11H,3-8H2,1-2H3;2*1H4.
What are the key properties of 2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 772.61 g/mol, XLogP of 8.84, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentyl)-5,6-dimethoxy-2,3-dihydroinden-1-one;methane;methyl 2-(5-bromopentyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 158892700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).