anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate

C34H31NO5 — CID 70355149

IUPACanthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C20H23NO3.C14H8O2/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h5-12,16H,13H2,1-4H3;1-8H
InChIKeyLVABDAKYDAHQBY-UHFFFAOYSA-N
MW533.62 g/mol
LogP5.90
Rot. Bonds5

About anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate

anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate (PubChem CID 70355149) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate.

Molecular Properties

Compound Nameanthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
PubChem CID70355149
Molecular FormulaC34H31NO5
Molecular Weight533.62 g/mol
Exact Mass533.22
IUPAC Nameanthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C20H23NO3.C14H8O2/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h5-12,16H,13H2,1-4H3;1-8H
InChIKeyLVABDAKYDAHQBY-UHFFFAOYSA-N
XLogP5.90
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate?
The IUPAC name of anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate (CID 70355149) is anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate.
What is the SMILES notation for anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate?
The canonical SMILES for anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate is COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C.O=C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate?
The InChIKey is LVABDAKYDAHQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3.C14H8O2/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h5-12,16H,13H2,1-4H3;1-8H.
What are the key properties of anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate?
anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate has a molecular weight of 533.62 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate is sourced from PubChem (CID 70355149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).