11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid

C32H34O5 — CID 11071107

IUPAC11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid
SMILESO=C(O)CCCCCCCCCCc1ccc2c(c1OCc1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H34O5/c33-28(34)19-11-6-4-2-1-3-5-10-16-24-20-21-27-29(32(24)37-22-23-14-8-7-9-15-23)31(36)26-18-13-12-17-25(26)30(27)35/h7-9,12-15,17-18,20-21H,1-6,10-11,16,19,22H2,(H,33,34)
InChIKeyZJQHRXNFPPKLLN-UHFFFAOYSA-N
MW498.62 g/mol
LogP7.18
Rot. Bonds14

About 11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid

11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid (PubChem CID 11071107) has the molecular formula C32H34O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is 11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid.

Molecular Properties

Compound Name11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid
PubChem CID11071107
Molecular FormulaC32H34O5
Molecular Weight498.62 g/mol
Exact Mass498.24
IUPAC Name11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid
SMILESO=C(O)CCCCCCCCCCc1ccc2c(c1OCc1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C32H34O5/c33-28(34)19-11-6-4-2-1-3-5-10-16-24-20-21-27-29(32(24)37-22-23-14-8-7-9-15-23)31(36)26-18-13-12-17-25(26)30(27)35/h7-9,12-15,17-18,20-21H,1-6,10-11,16,19,22H2,(H,33,34)
InChIKeyZJQHRXNFPPKLLN-UHFFFAOYSA-N
XLogP7.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(9-oxofluoren-4-yl)pentanoic acid
CID 69332355
(3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 56934692
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
2-(2-methylprop-2-enyl)-1,5-bis(phenylmethoxy)anthracene-9,10-dione
CID 56934567
9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
CID 150017860
12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid
CID 102122299
15-phenylpentadecanoic acid
CID 2737151
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553

Frequently Asked Questions

What is the IUPAC name of 11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid?
The IUPAC name of 11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid (CID 11071107) is 11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid.
What is the SMILES notation for 11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid?
The canonical SMILES for 11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid is O=C(O)CCCCCCCCCCc1ccc2c(c1OCc1ccccc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid?
The InChIKey is ZJQHRXNFPPKLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O5/c33-28(34)19-11-6-4-2-1-3-5-10-16-24-20-21-27-29(32(24)37-22-23-14-8-7-9-15-23)31(36)26-18-13-12-17-25(26)30(27)35/h7-9,12-15,17-18,20-21H,1-6,10-11,16,19,22H2,(H,33,34).
What are the key properties of 11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid?
11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid has a molecular weight of 498.62 g/mol, XLogP of 7.18, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid is sourced from PubChem (CID 11071107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).