CID 89042116

C18H17BO4 — CID 89042116

IUPAC—
SMILES[B]c1ccc(C(=O)CC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H17BO4/c1-22-17-8-3-12(10-18(17)23-2)9-15(20)11-16(21)13-4-6-14(19)7-5-13/h3-8,10H,9,11H2,1-2H3
InChIKeyTWVXBZOJGWRNIH-UHFFFAOYSA-N
MW308.14 g/mol
LogP1.88
Rot. Bonds7

About CID 89042116

CID 89042116 (PubChem CID 89042116) has the molecular formula C18H17BO4 and a molecular weight of 308.14 g/mol.

Molecular Properties

Compound NameCID 89042116
PubChem CID89042116
Molecular FormulaC18H17BO4
Molecular Weight308.14 g/mol
Exact Mass308.12
IUPAC Name—
SMILES[B]c1ccc(C(=O)CC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H17BO4/c1-22-17-8-3-12(10-18(17)23-2)9-15(20)11-16(21)13-4-6-14(19)7-5-13/h3-8,10H,9,11H2,1-2H3
InChIKeyTWVXBZOJGWRNIH-UHFFFAOYSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one
CID 66045753
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
2-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)ethanone
CID 60919062
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
N'-acetyl-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 799227
(E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one
CID 103970851
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
CID 110823596

Frequently Asked Questions

What is the IUPAC name of CID 89042116?
The IUPAC name of CID 89042116 (CID 89042116) is not available.
What is the SMILES notation for CID 89042116?
The canonical SMILES for CID 89042116 is [B]c1ccc(C(=O)CC(=O)Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of CID 89042116?
The InChIKey is TWVXBZOJGWRNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BO4/c1-22-17-8-3-12(10-18(17)23-2)9-15(20)11-16(21)13-4-6-14(19)7-5-13/h3-8,10H,9,11H2,1-2H3.
What are the key properties of CID 89042116?
CID 89042116 has a molecular weight of 308.14 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89042116 is sourced from PubChem (CID 89042116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).