methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate

C21H22O4 — CID 5323713

IUPACmethyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate
SMILESCOC(=O)C1(C(C)CC(C)=O)CCc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C21H22O4/c1-13(12-14(2)22)21(20(24)25-3)11-10-17-16-7-5-4-6-15(16)8-9-18(17)19(21)23/h4-9,13H,10-12H2,1-3H3
InChIKeyXNAHEJKRRSABEU-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.74
Rot. Bonds4

About methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate

methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate (PubChem CID 5323713) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate
PubChem CID5323713
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namemethyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate
SMILESCOC(=O)C1(C(C)CC(C)=O)CCc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C21H22O4/c1-13(12-14(2)22)21(20(24)25-3)11-10-17-16-7-5-4-6-15(16)8-9-18(17)19(21)23/h4-9,13H,10-12H2,1-3H3
InChIKeyXNAHEJKRRSABEU-UHFFFAOYSA-N
XLogP3.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate 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

methyl 3,4-dihydrophenanthrene-1-carboxylate
CID 601807
2-methyl-2-(2-phenylethylamino)-3,4-dihydrophenanthren-1-one
CID 70167145
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784
methyl (2R)-3-oxo-2-phenyl-1H-benzo[g]indole-2-carboxylate
CID 171482584
tert-butyl (1R)-2-oxo-1-(4-oxopentan-2-yl)cyclopentane-1-carboxylate
CID 11230967
methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate
CID 23237959
13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 24972812
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
methyl 4-amino-2,3-dihydrobenzo[h]chromene-4-carboxylate
CID 82046178
methyl 2H-benzo[h]chromene-4-carboxylate
CID 91192187
chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 139096106

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate?
The IUPAC name of methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate (CID 5323713) is methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate.
What is the SMILES notation for methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate?
The canonical SMILES for methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate is COC(=O)C1(C(C)CC(C)=O)CCc2c(ccc3ccccc23)C1=O.
What is the InChIKey of methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate?
The InChIKey is XNAHEJKRRSABEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-13(12-14(2)22)21(20(24)25-3)11-10-17-16-7-5-4-6-15(16)8-9-18(17)19(21)23/h4-9,13H,10-12H2,1-3H3.
What are the key properties of methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate?
methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate is sourced from PubChem (CID 5323713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).