N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide

C21H18FNO4 — CID 3641289

IUPACN-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide
SMILESCC(=O)C(Cc1cc(=O)oc2cc(C)ccc12)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H18FNO4/c1-12-3-8-17-14(11-20(25)27-19(17)9-12)10-18(13(2)24)21(26)23-16-6-4-15(22)5-7-16/h3-9,11,18H,10H2,1-2H3,(H,23,26)
InChIKeyKDQBXNHFEQXEMR-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.63
Rot. Bonds5

About N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide

N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide (PubChem CID 3641289) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide
PubChem CID3641289
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC NameN-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide
SMILESCC(=O)C(Cc1cc(=O)oc2cc(C)ccc12)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H18FNO4/c1-12-3-8-17-14(11-20(25)27-19(17)9-12)10-18(13(2)24)21(26)23-16-6-4-15(22)5-7-16/h3-9,11,18H,10H2,1-2H3,(H,23,26)
InChIKeyKDQBXNHFEQXEMR-UHFFFAOYSA-N
XLogP3.63
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluoroanilino)methyl]-7-methylchromen-2-one
CID 25146135
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2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
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2-(7-methyl-2-oxochromen-4-yl)acetate
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7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
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N-(3-acetylphenyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 41180290
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
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2-(6-methyl-1-benzofuran-3-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 17456098
2,4-diacetyl-N,N'-bis(4-methylphenyl)pentanediamide
CID 4227620
4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
CID 2591592
2-(7-methyl-2-oxochromen-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 41126634

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide (CID 3641289) is N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide is CC(=O)C(Cc1cc(=O)oc2cc(C)ccc12)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide?
The InChIKey is KDQBXNHFEQXEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4/c1-12-3-8-17-14(11-20(25)27-19(17)9-12)10-18(13(2)24)21(26)23-16-6-4-15(22)5-7-16/h3-9,11,18H,10H2,1-2H3,(H,23,26).
What are the key properties of N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide?
N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide has a molecular weight of 367.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(7-methyl-2-oxochromen-4-yl)methyl]-3-oxobutanamide is sourced from PubChem (CID 3641289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).