anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)

C42H38O12 — CID 174799198

IUPACanthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)
SMILESCC(=O)COC(=O)c1cccc(C(=O)OCC(C)=O)c1.CC(=O)COC(=O)c1cccc(C(=O)OCC(C)=O)c1.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/2C14H14O6.C14H10/c2*1-9(15)7-19-13(17)11-4-3-5-12(6-11)14(18)20-8-10(2)16;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h2*3-6H,7-8H2,1-2H3;1-10H
InChIKeyMDFNHQRHQSPIGH-UHFFFAOYSA-N
MW734.75 g/mol
LogP6.35
Rot. Bonds12

About anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)

anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate) (PubChem CID 174799198) has the molecular formula C42H38O12 and a molecular weight of 734.75 g/mol. Its IUPAC name is anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate).

Molecular Properties

Compound Nameanthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)
PubChem CID174799198
Molecular FormulaC42H38O12
Molecular Weight734.75 g/mol
Exact Mass734.24
IUPAC Nameanthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)
SMILESCC(=O)COC(=O)c1cccc(C(=O)OCC(C)=O)c1.CC(=O)COC(=O)c1cccc(C(=O)OCC(C)=O)c1.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/2C14H14O6.C14H10/c2*1-9(15)7-19-13(17)11-4-3-5-12(6-11)14(18)20-8-10(2)16;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h2*3-6H,7-8H2,1-2H3;1-10H
InChIKeyMDFNHQRHQSPIGH-UHFFFAOYSA-N
XLogP6.35
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.75
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
2-oxopropyl acenaphthyleno[1,2-b]quinoxaline-9-carboxylate
CID 1154611
2-oxopropyl 3-(propanoylamino)benzoate
CID 954186
diethyl benzene-1,3-dicarboxylate
CID 12491
2-oxopropyl 3,4-dichlorobenzoate
CID 954374
ethyl 3-acetylbenzoate
CID 11298463
2-oxopropyl pyridine-3-carboxylate
CID 69192363
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730802
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
propyl 3-acetylbenzoate
CID 153251461
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336

Frequently Asked Questions

What is the IUPAC name of anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)?
The IUPAC name of anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate) (CID 174799198) is anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate).
What is the SMILES notation for anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)?
The canonical SMILES for anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate) is CC(=O)COC(=O)c1cccc(C(=O)OCC(C)=O)c1.CC(=O)COC(=O)c1cccc(C(=O)OCC(C)=O)c1.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)?
The InChIKey is MDFNHQRHQSPIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14O6.C14H10/c2*1-9(15)7-19-13(17)11-4-3-5-12(6-11)14(18)20-8-10(2)16;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h2*3-6H,7-8H2,1-2H3;1-10H.
What are the key properties of anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)?
anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate) has a molecular weight of 734.75 g/mol, XLogP of 6.35, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate) is sourced from PubChem (CID 174799198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).