lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C24H32ILiO3 — CID 161136550

IUPAClithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCI.COc1ccc(C2CCCc3cc(OC)ccc3C2=O)cc1.[CH2-]C(C)C.[Li+]
InChIInChI=1S/C19H20O3.C4H9.CH3I.Li/c1-21-15-8-6-13(7-9-15)17-5-3-4-14-12-16(22-2)10-11-18(14)19(17)20;1-4(2)3;1-2;/h6-12,17H,3-5H2,1-2H3;4H,1H2,2-3H3;1H3;/q;-1;;+1
InChIKeyCLPPSGAKZDUYNK-UHFFFAOYSA-N
MW502.36 g/mol
LogP3.54
Rot. Bonds3

About lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 161136550) has the molecular formula C24H32ILiO3 and a molecular weight of 502.36 g/mol. Its IUPAC name is lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Namelithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID161136550
Molecular FormulaC24H32ILiO3
Molecular Weight502.36 g/mol
Exact Mass502.16
IUPAC Namelithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCI.COc1ccc(C2CCCc3cc(OC)ccc3C2=O)cc1.[CH2-]C(C)C.[Li+]
InChIInChI=1S/C19H20O3.C4H9.CH3I.Li/c1-21-15-8-6-13(7-9-15)17-5-3-4-14-12-16(22-2)10-11-18(14)19(17)20;1-4(2)3;1-2;/h6-12,17H,3-5H2,1-2H3;4H,1H2,2-3H3;1H3;/q;-1;;+1
InChIKeyCLPPSGAKZDUYNK-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one with MolForge

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Related Compounds

2-methoxy-6-(3-methyl-4-pyridinyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 177232071
6-methoxy-2-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 84627517
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
2-(furan-2-yl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14084383
(3S)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;(3R)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 139082868
6-methoxy-2-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
CID 12067529
1-(4-fluorophenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene
CID 138972518
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
CID 163993738
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 45120123
2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-propan-2-ylcyclopentane-1,3-dione
CID 165340548

Frequently Asked Questions

What is the IUPAC name of lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 161136550) is lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is CI.COc1ccc(C2CCCc3cc(OC)ccc3C2=O)cc1.[CH2-]C(C)C.[Li+].
What is the InChIKey of lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is CLPPSGAKZDUYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3.C4H9.CH3I.Li/c1-21-15-8-6-13(7-9-15)17-5-3-4-14-12-16(22-2)10-11-18(14)19(17)20;1-4(2)3;1-2;/h6-12,17H,3-5H2,1-2H3;4H,1H2,2-3H3;1H3;/q;-1;;+1.
What are the key properties of lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 502.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;iodomethane;2-methanidylpropane;2-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 161136550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).