2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten

C21H21O5W- — CID 140663662

IUPAC2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten
SMILESCOc1[c-]cc(C2=CCC(=O)Cc3c2cc(OC)c(OC)c3OC)cc1.[W]
InChIInChI=1S/C21H21O5.W/c1-23-15-8-5-13(6-9-15)16-10-7-14(22)11-18-17(16)12-19(24-2)21(26-4)20(18)25-3;/h5-6,8,10,12H,7,11H2,1-4H3;/q-1;
InChIKeyFTIFPQIDCFKRIX-UHFFFAOYSA-N
MW537.23 g/mol
LogP3.47
Rot. Bonds5

About 2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten

2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten (PubChem CID 140663662) has the molecular formula C21H21O5W- and a molecular weight of 537.23 g/mol. Its IUPAC name is 2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten.

Molecular Properties

Compound Name2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten
PubChem CID140663662
Molecular FormulaC21H21O5W-
Molecular Weight537.23 g/mol
Exact Mass537.09
IUPAC Name2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten
SMILESCOc1[c-]cc(C2=CCC(=O)Cc3c2cc(OC)c(OC)c3OC)cc1.[W]
InChIInChI=1S/C21H21O5.W/c1-23-15-8-5-13(6-9-15)16-10-7-14(22)11-18-17(16)12-19(24-2)21(26-4)20(18)25-3;/h5-6,8,10,12H,7,11H2,1-4H3;/q-1;
InChIKeyFTIFPQIDCFKRIX-UHFFFAOYSA-N
XLogP3.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.23
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten 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

tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane
CID 123844169
[2-(3-hydroxy-4-methoxyphenyl)-4,5,6-trimethoxy-3H-inden-1-yl]-(4,5,6-trimethoxy-3H-inden-1-yl)methanone
CID 140529579
disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate
CID 140663643
1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone
CID 140663657
2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide
CID 78090398
5,6-dimethoxy-3-(4-methoxyphenyl)-1H-indene
CID 19431302
disodium;[5-methoxy-1-(3,4,5-trimethoxyphenyl)-3H-inden-4-yl] phosphate
CID 140925772
2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline
CID 89416873
[5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid
CID 89415405
1,2,3,6,7,8-hexamethoxy-9,10-dihydroanthracene
CID 126606780
1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one
CID 172952033
2,7-dichloro-1,3-dimethoxy-9H-fluorene
CID 174911253

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten?
The IUPAC name of 2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten (CID 140663662) is 2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten.
What is the SMILES notation for 2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten?
The canonical SMILES for 2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten is COc1[c-]cc(C2=CCC(=O)Cc3c2cc(OC)c(OC)c3OC)cc1.[W].
What is the InChIKey of 2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten?
The InChIKey is FTIFPQIDCFKRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O5.W/c1-23-15-8-5-13(6-9-15)16-10-7-14(22)11-18-17(16)12-19(24-2)21(26-4)20(18)25-3;/h5-6,8,10,12H,7,11H2,1-4H3;/q-1;.
What are the key properties of 2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten?
2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten has a molecular weight of 537.23 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-9-(4-methoxybenzene-5-id-1-yl)-5,7-dihydrobenzo[7]annulen-6-one;tungsten is sourced from PubChem (CID 140663662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).