N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide

C17H11ClFNO4 — CID 134824207

IUPACN-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide
SMILESCC(=O)Nc1c(-c2ccc(F)c(Cl)c2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C17H11ClFNO4/c1-8(21)20-16-11-4-3-10(22)7-14(11)24-17(23)15(16)9-2-5-13(19)12(18)6-9/h2-7,22H,1H3,(H,20,21)
InChIKeyVBZWCVDRHNTMSW-UHFFFAOYSA-N
MW347.73 g/mol
LogP3.92
Rot. Bonds2

About N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide

N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide (PubChem CID 134824207) has the molecular formula C17H11ClFNO4 and a molecular weight of 347.73 g/mol. Its IUPAC name is N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide
PubChem CID134824207
Molecular FormulaC17H11ClFNO4
Molecular Weight347.73 g/mol
Exact Mass347.04
IUPAC NameN-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide
SMILESCC(=O)Nc1c(-c2ccc(F)c(Cl)c2)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C17H11ClFNO4/c1-8(21)20-16-11-4-3-10(22)7-14(11)24-17(23)15(16)9-2-5-13(19)12(18)6-9/h2-7,22H,1H3,(H,20,21)
InChIKeyVBZWCVDRHNTMSW-UHFFFAOYSA-N
XLogP3.92
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide?
The IUPAC name of N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide (CID 134824207) is N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide.
What is the SMILES notation for N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide?
The canonical SMILES for N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide is CC(=O)Nc1c(-c2ccc(F)c(Cl)c2)c(=O)oc2cc(O)ccc12.
What is the InChIKey of N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide?
The InChIKey is VBZWCVDRHNTMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO4/c1-8(21)20-16-11-4-3-10(22)7-14(11)24-17(23)15(16)9-2-5-13(19)12(18)6-9/h2-7,22H,1H3,(H,20,21).
What are the key properties of N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide?
N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide has a molecular weight of 347.73 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]acetamide is sourced from PubChem (CID 134824207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).