CID 88942747

C18H20BNO4 — CID 88942747

IUPAC—
SMILES[B]C1CCC(OC(=O)c2cc3ccc(N(C)C)cc3oc2=O)CC1
InChIInChI=1S/C18H20BNO4/c1-20(2)13-6-3-11-9-15(18(22)24-16(11)10-13)17(21)23-14-7-4-12(19)5-8-14/h3,6,9-10,12,14H,4-5,7-8H2,1-2H3
InChIKeyCEQHFCCBQXFNFY-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.92
Rot. Bonds3

About CID 88942747

CID 88942747 (PubChem CID 88942747) has the molecular formula C18H20BNO4 and a molecular weight of 325.17 g/mol.

Molecular Properties

Compound NameCID 88942747
PubChem CID88942747
Molecular FormulaC18H20BNO4
Molecular Weight325.17 g/mol
Exact Mass325.15
IUPAC Name—
SMILES[B]C1CCC(OC(=O)c2cc3ccc(N(C)C)cc3oc2=O)CC1
InChIInChI=1S/C18H20BNO4/c1-20(2)13-6-3-11-9-15(18(22)24-16(11)10-13)17(21)23-14-7-4-12(19)5-8-14/h3,6,9-10,12,14H,4-5,7-8H2,1-2H3
InChIKeyCEQHFCCBQXFNFY-UHFFFAOYSA-N
XLogP2.92
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(dimethylamino)-2-oxochromene-3-carbonyl fluoride
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ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate
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(1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate
CID 1045850
methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate
CID 172574382
methyl 7-methyl-2-oxochromene-3-carboxylate
CID 142114128
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
7-(dimethylamino)-3-phenylchromen-2-one
CID 10611726
7-(dimethylamino)-3-(1,3-dimethyl-2H-benzimidazol-2-yl)chromen-2-one
CID 153326132
3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one
CID 86046729
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
7-cyclobutyloxy-2-oxochromene-3-carboxylic acid
CID 166609266

Frequently Asked Questions

What is the IUPAC name of CID 88942747?
The IUPAC name of CID 88942747 (CID 88942747) is not available.
What is the SMILES notation for CID 88942747?
The canonical SMILES for CID 88942747 is [B]C1CCC(OC(=O)c2cc3ccc(N(C)C)cc3oc2=O)CC1.
What is the InChIKey of CID 88942747?
The InChIKey is CEQHFCCBQXFNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNO4/c1-20(2)13-6-3-11-9-15(18(22)24-16(11)10-13)17(21)23-14-7-4-12(19)5-8-14/h3,6,9-10,12,14H,4-5,7-8H2,1-2H3.
What are the key properties of CID 88942747?
CID 88942747 has a molecular weight of 325.17 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88942747 is sourced from PubChem (CID 88942747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).