ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane

C61H66O8 — CID 167607842

IUPACethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane
SMILESCC.CCC.CCC.Cc1ccccc1OCC(O)COC(=O)c1c2ccccc2cc2ccccc12.O=C(OCC(O)COc1cccc2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C28H22O4.C25H22O4.2C3H8.C2H6/c29-22(17-31-26-15-7-11-19-8-1-4-12-23(19)26)18-32-28(30)27-24-13-5-2-9-20(24)16-21-10-3-6-14-25(21)27;1-17-8-2-7-13-23(17)28-15-20(26)16-29-25(27)24-21-11-5-3-9-18(21)14-19-10-4-6-12-22(19)24;2*1-3-2;1-2/h1-16,22,29H,17-18H2;2-14,20,26H,15-16H2,1H3;2*3H2,1-2H3;1-2H3
InChIKeyKQABZVZZAXMZAK-UHFFFAOYSA-N
MW927.19 g/mol
LogP14.50
Rot. Bonds12

About ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane

ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane (PubChem CID 167607842) has the molecular formula C61H66O8 and a molecular weight of 927.19 g/mol. Its IUPAC name is ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane.

Molecular Properties

Compound Nameethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane
PubChem CID167607842
Molecular FormulaC61H66O8
Molecular Weight927.19 g/mol
Exact Mass926.48
IUPAC Nameethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane
SMILESCC.CCC.CCC.Cc1ccccc1OCC(O)COC(=O)c1c2ccccc2cc2ccccc12.O=C(OCC(O)COc1cccc2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C28H22O4.C25H22O4.2C3H8.C2H6/c29-22(17-31-26-15-7-11-19-8-1-4-12-23(19)26)18-32-28(30)27-24-13-5-2-9-20(24)16-21-10-3-6-14-25(21)27;1-17-8-2-7-13-23(17)28-15-20(26)16-29-25(27)24-21-11-5-3-9-18(21)14-19-10-4-6-12-22(19)24;2*1-3-2;1-2/h1-16,22,29H,17-18H2;2-14,20,26H,15-16H2,1H3;2*3H2,1-2H3;1-2H3
InChIKeyKQABZVZZAXMZAK-UHFFFAOYSA-N
XLogP14.50
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.19
LogP ≤ 514.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane 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

ethane;(2-hydroxy-3-naphthalen-1-yloxypropyl) naphthalene-1-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-1-carboxylate;propane
CID 167639567
[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate
CID 59559105
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] carbamate
CID 76969657
(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate
CID 54261077
[3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate
CID 170198676
4-amino-1-naphthalen-1-yloxybutan-2-ol
CID 86215876
1-ethyl-3-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]urea
CID 95281049
ethyl 4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]piperazine-1-carboxylate
CID 27646446
[2-hydroxy-3-(2-methylphenoxy)propyl] N-(2-aminoethyl)carbamate;hydrochloride
CID 138396991
3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanal;propane
CID 155698850
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
1-[4-(aminomethyl)phenoxy]-3-(2-methylphenoxy)propan-2-ol
CID 43531505

Frequently Asked Questions

What is the IUPAC name of ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane?
The IUPAC name of ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane (CID 167607842) is ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane.
What is the SMILES notation for ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane?
The canonical SMILES for ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane is CC.CCC.CCC.Cc1ccccc1OCC(O)COC(=O)c1c2ccccc2cc2ccccc12.O=C(OCC(O)COc1cccc2ccccc12)c1c2ccccc2cc2ccccc12.
What is the InChIKey of ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane?
The InChIKey is KQABZVZZAXMZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4.C25H22O4.2C3H8.C2H6/c29-22(17-31-26-15-7-11-19-8-1-4-12-23(19)26)18-32-28(30)27-24-13-5-2-9-20(24)16-21-10-3-6-14-25(21)27;1-17-8-2-7-13-23(17)28-15-20(26)16-29-25(27)24-21-11-5-3-9-18(21)14-19-10-4-6-12-22(19)24;2*1-3-2;1-2/h1-16,22,29H,17-18H2;2-14,20,26H,15-16H2,1H3;2*3H2,1-2H3;1-2H3.
What are the key properties of ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane?
ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane has a molecular weight of 927.19 g/mol, XLogP of 14.50, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane is sourced from PubChem (CID 167607842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).