2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene

C26H37ClO2 — CID 153323128

IUPAC2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene
SMILESCCCCCCOc1c2c(c(OCCCCCC)c3ccccc13)CC(Cl)CC2
InChIInChI=1S/C26H37ClO2/c1-3-5-7-11-17-28-25-21-13-9-10-14-22(21)26(29-18-12-8-6-4-2)24-19-20(27)15-16-23(24)25/h9-10,13-14,20H,3-8,11-12,15-19H2,1-2H3
InChIKeyLMKFHBOVIGRUDH-UHFFFAOYSA-N
MW417.03 g/mol
LogP7.85
Rot. Bonds12

About 2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene

2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene (PubChem CID 153323128) has the molecular formula C26H37ClO2 and a molecular weight of 417.03 g/mol. Its IUPAC name is 2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene.

Molecular Properties

Compound Name2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene
PubChem CID153323128
Molecular FormulaC26H37ClO2
Molecular Weight417.03 g/mol
Exact Mass416.25
IUPAC Name2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene
SMILESCCCCCCOc1c2c(c(OCCCCCC)c3ccccc13)CC(Cl)CC2
InChIInChI=1S/C26H37ClO2/c1-3-5-7-11-17-28-25-21-13-9-10-14-22(21)26(29-18-12-8-6-4-2)24-19-20(27)15-16-23(24)25/h9-10,13-14,20H,3-8,11-12,15-19H2,1-2H3
InChIKeyLMKFHBOVIGRUDH-UHFFFAOYSA-N
XLogP7.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.03
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene 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

9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene
CID 153323148
9,10-dioctoxyanthracene
CID 21304201
9,10-dihexoxy-1,4-dihydroanthracene
CID 139881183
9,10-diheptoxy-1,4-dihydroanthracene
CID 153323236
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
9,10-dimethoxy-2-pentyl-1,2,3,4-tetrahydroanthracene
CID 153323217
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
2-chloro-9,10-dioctoxyanthracene
CID 135239618
2-chloro-9,10-diheptoxyanthracene
CID 135239688

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene?
The IUPAC name of 2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene (CID 153323128) is 2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene.
What is the SMILES notation for 2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene?
The canonical SMILES for 2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene is CCCCCCOc1c2c(c(OCCCCCC)c3ccccc13)CC(Cl)CC2.
What is the InChIKey of 2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene?
The InChIKey is LMKFHBOVIGRUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClO2/c1-3-5-7-11-17-28-25-21-13-9-10-14-22(21)26(29-18-12-8-6-4-2)24-19-20(27)15-16-23(24)25/h9-10,13-14,20H,3-8,11-12,15-19H2,1-2H3.
What are the key properties of 2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene?
2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene has a molecular weight of 417.03 g/mol, XLogP of 7.85, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene is sourced from PubChem (CID 153323128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).