N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide

C21H20FNO5 — CID 171908403

IUPACN-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
SMILESCC(C)Oc1ccc2cc(C(=O)NC(CO)c3ccc(F)cc3)c(=O)oc2c1
InChIInChI=1S/C21H20FNO5/c1-12(2)27-16-8-5-14-9-17(21(26)28-19(14)10-16)20(25)23-18(11-24)13-3-6-15(22)7-4-13/h3-10,12,18,24H,11H2,1-2H3,(H,23,25)
InChIKeySBZRYGAXJGXLKY-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.18
Rot. Bonds6

About N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide

N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide (PubChem CID 171908403) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
PubChem CID171908403
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC NameN-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
SMILESCC(C)Oc1ccc2cc(C(=O)NC(CO)c3ccc(F)cc3)c(=O)oc2c1
InChIInChI=1S/C21H20FNO5/c1-12(2)27-16-8-5-14-9-17(21(26)28-19(14)10-16)20(25)23-18(11-24)13-3-6-15(22)7-4-13/h3-10,12,18,24H,11H2,1-2H3,(H,23,25)
InChIKeySBZRYGAXJGXLKY-UHFFFAOYSA-N
XLogP3.18
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795284
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171907057
2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
CID 22684544
N-[(1S)-1-(4-chlorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795278
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171913252
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185665
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
2-oxo-7-propan-2-yloxy-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 171388806
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186881

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide (CID 171908403) is N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide is CC(C)Oc1ccc2cc(C(=O)NC(CO)c3ccc(F)cc3)c(=O)oc2c1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide?
The InChIKey is SBZRYGAXJGXLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-12(2)27-16-8-5-14-9-17(21(26)28-19(14)10-16)20(25)23-18(11-24)13-3-6-15(22)7-4-13/h3-10,12,18,24H,11H2,1-2H3,(H,23,25).
What are the key properties of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide?
N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide has a molecular weight of 385.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide is sourced from PubChem (CID 171908403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).