methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate

C25H18O5 — CID 175155891

IUPACmethyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate
SMILESC#CC(c1ccc(C(=O)OC)cc1)C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIInChI=1S/C25H18O5/c1-3-16(14-10-12-15(13-11-14)25(29)30-2)21-17-6-4-8-19(26)22(17)24(28)23-18(21)7-5-9-20(23)27/h1,4-13,16,21,26-27H,2H3
InChIKeyXBGBBMRGBKSUSU-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.98
Rot. Bonds3

About methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate

methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate (PubChem CID 175155891) has the molecular formula C25H18O5 and a molecular weight of 398.41 g/mol. Its IUPAC name is methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate
PubChem CID175155891
Molecular FormulaC25H18O5
Molecular Weight398.41 g/mol
Exact Mass398.12
IUPAC Namemethyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate
SMILESC#CC(c1ccc(C(=O)OC)cc1)C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIInChI=1S/C25H18O5/c1-3-16(14-10-12-15(13-11-14)25(29)30-2)21-17-6-4-8-19(26)22(17)24(28)23-18(21)7-5-9-20(23)27/h1,4-13,16,21,26-27H,2H3
InChIKeyXBGBBMRGBKSUSU-UHFFFAOYSA-N
XLogP3.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate 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

Chrysophanol
CID 10208
Pamoic Acid
CID 8546
Rheinanthrone
CID 119396
eta-Pyrromycinone
CID 120369
Sennidin A
CID 92826
8-Hydroxy-1-methoxy-3-methyl-9,10-anthracenedione
CID 13412789
Ochromycinone
CID 11808929
3-((Acetyloxy)methyl)-1,8-dihydroxy-9,10-anthracenedione
CID 10425624
Butantrone
CID 53271
Sennidin B
CID 10459879
Methyl 3-hydroxy-2-naphthoate
CID 70163
2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester
CID 70358

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate?
The IUPAC name of methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate (CID 175155891) is methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate.
What is the SMILES notation for methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate?
The canonical SMILES for methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate is C#CC(c1ccc(C(=O)OC)cc1)C1c2cccc(O)c2C(=O)c2c(O)cccc21.
What is the InChIKey of methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate?
The InChIKey is XBGBBMRGBKSUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O5/c1-3-16(14-10-12-15(13-11-14)25(29)30-2)21-17-6-4-8-19(26)22(17)24(28)23-18(21)7-5-9-20(23)27/h1,4-13,16,21,26-27H,2H3.
What are the key properties of methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate?
methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate has a molecular weight of 398.41 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate is sourced from PubChem (CID 175155891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).