CID 167499193

C20H19BN2O5 — CID 167499193

IUPAC—
SMILES[B]C(O)(O)N(CC(=O)NC)c1ccc2c(-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C20H19BN2O5/c1-12-5-3-4-6-14(12)16-10-19(25)28-17-9-13(7-8-15(16)17)23(20(21,26)27)11-18(24)22-2/h3-10,26-27H,11H2,1-2H3,(H,22,24)
InChIKeyFFYGHASZFXQPEC-UHFFFAOYSA-N
MW378.19 g/mol
LogP1.09
Rot. Bonds5

About CID 167499193

CID 167499193 (PubChem CID 167499193) has the molecular formula C20H19BN2O5 and a molecular weight of 378.19 g/mol.

Molecular Properties

Compound NameCID 167499193
PubChem CID167499193
Molecular FormulaC20H19BN2O5
Molecular Weight378.19 g/mol
Exact Mass378.14
IUPAC Name—
SMILES[B]C(O)(O)N(CC(=O)NC)c1ccc2c(-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C20H19BN2O5/c1-12-5-3-4-6-14(12)16-10-19(25)28-17-9-13(7-8-15(16)17)23(20(21,26)27)11-18(24)22-2/h3-10,26-27H,11H2,1-2H3,(H,22,24)
InChIKeyFFYGHASZFXQPEC-UHFFFAOYSA-N
XLogP1.09
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 167498968
CID 167498968
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 167499128
2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
CID 167498923
N-[(2S)-1-hydroxypropan-2-yl]-2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetamide
CID 167498925
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498814
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
trans-(1S,2S)-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]cyclopropane-1-carboxylic acid
CID 167498737
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679

Frequently Asked Questions

What is the IUPAC name of CID 167499193?
The IUPAC name of CID 167499193 (CID 167499193) is not available.
What is the SMILES notation for CID 167499193?
The canonical SMILES for CID 167499193 is [B]C(O)(O)N(CC(=O)NC)c1ccc2c(-c3ccccc3C)cc(=O)oc2c1.
What is the InChIKey of CID 167499193?
The InChIKey is FFYGHASZFXQPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN2O5/c1-12-5-3-4-6-14(12)16-10-19(25)28-17-9-13(7-8-15(16)17)23(20(21,26)27)11-18(24)22-2/h3-10,26-27H,11H2,1-2H3,(H,22,24).
What are the key properties of CID 167499193?
CID 167499193 has a molecular weight of 378.19 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167499193 is sourced from PubChem (CID 167499193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).