2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid

C23H23NO6 — CID 67643996

IUPAC2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NCCCC(=O)O.O=C1c2ccccc2C(=O)c2cc(CO)ccc21
InChIInChI=1S/C15H10O3.C8H13NO3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17;1-6(2)8(12)9-5-3-4-7(10)11/h1-7,16H,8H2;1,3-5H2,2H3,(H,9,12)(H,10,11)
InChIKeyNFFROHJPEDZWND-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.50
Rot. Bonds6

About 2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid

2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid (PubChem CID 67643996) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid
PubChem CID67643996
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NCCCC(=O)O.O=C1c2ccccc2C(=O)c2cc(CO)ccc21
InChIInChI=1S/C15H10O3.C8H13NO3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17;1-6(2)8(12)9-5-3-4-7(10)11/h1-7,16H,8H2;1,3-5H2,2H3,(H,9,12)(H,10,11)
InChIKeyNFFROHJPEDZWND-UHFFFAOYSA-N
XLogP2.50
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid?
The IUPAC name of 2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid (CID 67643996) is 2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for 2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid?
The canonical SMILES for 2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid is C=C(C)C(=O)NCCCC(=O)O.O=C1c2ccccc2C(=O)c2cc(CO)ccc21.
What is the InChIKey of 2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid?
The InChIKey is NFFROHJPEDZWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O3.C8H13NO3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17;1-6(2)8(12)9-5-3-4-7(10)11/h1-7,16H,8H2;1,3-5H2,2H3,(H,9,12)(H,10,11).
What are the key properties of 2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid?
2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid has a molecular weight of 409.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)anthracene-9,10-dione;4-(2-methylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 67643996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).