(8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea

C16H14N2O7 — CID 88509801

IUPAC(8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea
SMILESCC(=O)C1=C(O)C=C2Oc3c(NC(N)=O)c(O)cc(O)c3C2(C)C1=O
InChIInChI=1S/C16H14N2O7/c1-5(19)10-6(20)4-9-16(2,14(10)23)11-7(21)3-8(22)12(13(11)25-9)18-15(17)24/h3-4,20-22H,1-2H3,(H3,17,18,24)
InChIKeyWWCNUJLFYVRVTD-UHFFFAOYSA-N
MW346.30 g/mol
LogP1.11
Rot. Bonds2

About (8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea

(8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea (PubChem CID 88509801) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is (8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea.

Molecular Properties

Compound Name(8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea
PubChem CID88509801
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name(8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea
SMILESCC(=O)C1=C(O)C=C2Oc3c(NC(N)=O)c(O)cc(O)c3C2(C)C1=O
InChIInChI=1S/C16H14N2O7/c1-5(19)10-6(20)4-9-16(2,14(10)23)11-7(21)3-8(22)12(13(11)25-9)18-15(17)24/h3-4,20-22H,1-2H3,(H3,17,18,24)
InChIKeyWWCNUJLFYVRVTD-UHFFFAOYSA-N
XLogP1.11
TPSA159.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea?
The IUPAC name of (8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea (CID 88509801) is (8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea.
What is the SMILES notation for (8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea?
The canonical SMILES for (8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea is CC(=O)C1=C(O)C=C2Oc3c(NC(N)=O)c(O)cc(O)c3C2(C)C1=O.
What is the InChIKey of (8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea?
The InChIKey is WWCNUJLFYVRVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-5(19)10-6(20)4-9-16(2,14(10)23)11-7(21)3-8(22)12(13(11)25-9)18-15(17)24/h3-4,20-22H,1-2H3,(H3,17,18,24).
What are the key properties of (8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea?
(8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea has a molecular weight of 346.30 g/mol, XLogP of 1.11, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-yl)urea is sourced from PubChem (CID 88509801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).