2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide

C19H20ClN3O4 — CID 4973910

IUPAC2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCc1c(C)c2cc(Cl)c(OCC(=O)NCCCn3ccnc3)cc2oc1=O
InChIInChI=1S/C19H20ClN3O4/c1-12-13(2)19(25)27-16-9-17(15(20)8-14(12)16)26-10-18(24)22-4-3-6-23-7-5-21-11-23/h5,7-9,11H,3-4,6,10H2,1-2H3,(H,22,24)
InChIKeyYSRSKJOKTFUCAP-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.85
Rot. Bonds7

About 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide

2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 4973910) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID4973910
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCc1c(C)c2cc(Cl)c(OCC(=O)NCCCn3ccnc3)cc2oc1=O
InChIInChI=1S/C19H20ClN3O4/c1-12-13(2)19(25)27-16-9-17(15(20)8-14(12)16)26-10-18(24)22-4-3-6-23-7-5-21-11-23/h5,7-9,11H,3-4,6,10H2,1-2H3,(H,22,24)
InChIKeyYSRSKJOKTFUCAP-UHFFFAOYSA-N
XLogP2.85
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide (CID 4973910) is 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide is Cc1c(C)c2cc(Cl)c(OCC(=O)NCCCn3ccnc3)cc2oc1=O.
What is the InChIKey of 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is YSRSKJOKTFUCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-12-13(2)19(25)27-16-9-17(15(20)8-14(12)16)26-10-18(24)22-4-3-6-23-7-5-21-11-23/h5,7-9,11H,3-4,6,10H2,1-2H3,(H,22,24).
What are the key properties of 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide?
2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 389.84 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 4973910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).