2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol

C19H17Cl3O2 — CID 21276213

IUPAC2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol
SMILESCC(CO)(CO)Cc1c2cccc(Cl)c2c(Cl)c2c(Cl)cccc12
InChIInChI=1S/C19H17Cl3O2/c1-19(9-23,10-24)8-13-11-4-2-6-14(20)16(11)18(22)17-12(13)5-3-7-15(17)21/h2-7,23-24H,8-10H2,1H3
InChIKeyZHGRUDNRBZAXPZ-UHFFFAOYSA-N
MW383.70 g/mol
LogP5.49
Rot. Bonds4

About 2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol

2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol (PubChem CID 21276213) has the molecular formula C19H17Cl3O2 and a molecular weight of 383.70 g/mol. Its IUPAC name is 2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol
PubChem CID21276213
Molecular FormulaC19H17Cl3O2
Molecular Weight383.70 g/mol
Exact Mass382.03
IUPAC Name2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol
SMILESCC(CO)(CO)Cc1c2cccc(Cl)c2c(Cl)c2c(Cl)cccc12
InChIInChI=1S/C19H17Cl3O2/c1-19(9-23,10-24)8-13-11-4-2-6-14(20)16(11)18(22)17-12(13)5-3-7-15(17)21/h2-7,23-24H,8-10H2,1H3
InChIKeyZHGRUDNRBZAXPZ-UHFFFAOYSA-N
XLogP5.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.70
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorophenyl)methyl]-2-methylbutan-1-ol
CID 66060666
2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol
CID 107310753
(4-chloro-1-methylindol-3-yl)methanol
CID 117119629
1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene
CID 139930082
3-(2,6-dichloroanilino)-2,2-dimethylpropan-1-ol
CID 81411469
2-(3-chloro-2-methylphenyl)-2-methylpropan-1-ol
CID 117288137
2-[(4,5-dichloroanthracen-9-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
CID 13375302
2-amino-2-(2-chlorophenyl)propan-1-ol
CID 54776181
(3-chloro-2-ethylphenyl)methanol
CID 118269686
3-(2,6-dichlorophenyl)-2,2-dimethylpropan-1-amine
CID 62739420
1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene
CID 118259234
1-(7-chloro-1-ethylindol-3-yl)-2-methylpropan-2-ol
CID 117197676

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol (CID 21276213) is 2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol is CC(CO)(CO)Cc1c2cccc(Cl)c2c(Cl)c2c(Cl)cccc12.
What is the InChIKey of 2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol?
The InChIKey is ZHGRUDNRBZAXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3O2/c1-19(9-23,10-24)8-13-11-4-2-6-14(20)16(11)18(22)17-12(13)5-3-7-15(17)21/h2-7,23-24H,8-10H2,1H3.
What are the key properties of 2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol?
2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol has a molecular weight of 383.70 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4,5,10-trichloroanthracen-9-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 21276213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).