CID 168920336

C18H17BO — CID 168920336

IUPAC—
SMILES[B]c1ccc(/C(=C/C)C(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C18H17BO/c1-4-16(14-6-8-15(19)9-7-14)18(20)17-10-5-12(2)11-13(17)3/h4-11H,1-3H3/b16-4-
InChIKeyLJGMUAIPCUNWKV-XRVIQIRUSA-N
MW260.14 g/mol
LogP3.38
Rot. Bonds3

About CID 168920336

CID 168920336 (PubChem CID 168920336) has the molecular formula C18H17BO and a molecular weight of 260.14 g/mol.

Molecular Properties

Compound NameCID 168920336
PubChem CID168920336
Molecular FormulaC18H17BO
Molecular Weight260.14 g/mol
Exact Mass260.14
IUPAC Name—
SMILES[B]c1ccc(/C(=C/C)C(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C18H17BO/c1-4-16(14-6-8-15(19)9-7-14)18(20)17-10-5-12(2)11-13(17)3/h4-11H,1-3H3/b16-4-
InChIKeyLJGMUAIPCUNWKV-XRVIQIRUSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-1-[(3Z)-3-(4-methylphenyl)penta-1,3-dien-2-yl]benzene
CID 144777927
1-(2,4-dimethylphenyl)-2-fluoroprop-2-en-1-one
CID 11194655
(E)-2-[4-(4-anilinophenyl)phenyl]-3-(dimethylamino)-1-(2,4-dimethylphenyl)prop-2-en-1-one
CID 134200103
N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)-2-oxoacetamide
CID 94267774
(2,4-dimethylphenyl)-(2-hydroxy-4-methylphenyl)methanone
CID 22951592
(2,4-dimethylphenyl)-(2,3,4-trimethylphenyl)methanone
CID 70628642
(2,4-dimethylbenzoyl)-oxophosphanium
CID 151738944
1-[(Z)-but-2-en-2-yl]-2,4-dimethylbenzene;ethane;methane
CID 153374164
2,4-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 7600084
(Z)-1-(2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 92908631
(4-tert-butylphenyl)-(2,4-dimethylphenyl)methanone
CID 43337773
N-ethyl-N,2,4-trimethylbenzamide
CID 59887663

Frequently Asked Questions

What is the IUPAC name of CID 168920336?
The IUPAC name of CID 168920336 (CID 168920336) is not available.
What is the SMILES notation for CID 168920336?
The canonical SMILES for CID 168920336 is [B]c1ccc(/C(=C/C)C(=O)c2ccc(C)cc2C)cc1.
What is the InChIKey of CID 168920336?
The InChIKey is LJGMUAIPCUNWKV-XRVIQIRUSA-N. The full InChI is InChI=1S/C18H17BO/c1-4-16(14-6-8-15(19)9-7-14)18(20)17-10-5-12(2)11-13(17)3/h4-11H,1-3H3/b16-4-.
What are the key properties of CID 168920336?
CID 168920336 has a molecular weight of 260.14 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168920336 is sourced from PubChem (CID 168920336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).