methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate

C21H18O3 — CID 10381201

IUPACmethyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc2c3c(c4ccccc4cc13)CC2
InChIInChI=1S/C21H18O3/c1-24-20(23)11-10-19(22)16-8-6-13-7-9-17-15-5-3-2-4-14(15)12-18(16)21(13)17/h2-6,8,12H,7,9-11H2,1H3
InChIKeyUBMKLDBILKJVAY-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.23
Rot. Bonds4

About methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate

methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate (PubChem CID 10381201) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate
PubChem CID10381201
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Namemethyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc2c3c(c4ccccc4cc13)CC2
InChIInChI=1S/C21H18O3/c1-24-20(23)11-10-19(22)16-8-6-13-7-9-17-15-5-3-2-4-14(15)12-18(16)21(13)17/h2-6,8,12H,7,9-11H2,1H3
InChIKeyUBMKLDBILKJVAY-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate (CID 10381201) is methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc2c3c(c4ccccc4cc13)CC2.
What is the InChIKey of methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate?
The InChIKey is UBMKLDBILKJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-24-20(23)11-10-19(22)16-8-6-13-7-9-17-15-5-3-2-4-14(15)12-18(16)21(13)17/h2-6,8,12H,7,9-11H2,1H3.
What are the key properties of methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate?
methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate has a molecular weight of 318.37 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2-dihydroaceanthrylen-5-yl)-4-oxobutanoate is sourced from PubChem (CID 10381201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).