N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

C25H24FNO4 — CID 23606081

IUPACN-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCc1oc2c(C)c3oc(=O)c(CCC(=O)NCc4ccc(F)cc4)c(C)c3cc2c1C
InChIInChI=1S/C25H24FNO4/c1-13-16(4)30-23-15(3)24-21(11-20(13)23)14(2)19(25(29)31-24)9-10-22(28)27-12-17-5-7-18(26)8-6-17/h5-8,11H,9-10,12H2,1-4H3,(H,27,28)
InChIKeyUIQCLJKMFUPKIV-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.16
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (PubChem CID 23606081) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
PubChem CID23606081
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCc1oc2c(C)c3oc(=O)c(CCC(=O)NCc4ccc(F)cc4)c(C)c3cc2c1C
InChIInChI=1S/C25H24FNO4/c1-13-16(4)30-23-15(3)24-21(11-20(13)23)14(2)19(25(29)31-24)9-10-22(28)27-12-17-5-7-18(26)8-6-17/h5-8,11H,9-10,12H2,1-4H3,(H,27,28)
InChIKeyUIQCLJKMFUPKIV-UHFFFAOYSA-N
XLogP5.16
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid
CID 906389
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181
N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 123132741
N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4914330
N-[(3-chlorophenyl)methyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606077
N-(4-fluorophenyl)-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide
CID 6225547
N-(furan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 4965369
2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one
CID 4914261
2,3,5,9-tetramethyl-6-(3-morpholin-4-yl-3-oxopropyl)furo[3,2-g]chromen-7-one
CID 4914262
N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606095
N-cyclopropyl-3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanamide
CID 4967833
N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (CID 23606081) is N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCc4ccc(F)cc4)c(C)c3cc2c1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The InChIKey is UIQCLJKMFUPKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-13-16(4)30-23-15(3)24-21(11-20(13)23)14(2)19(25(29)31-24)9-10-22(28)27-12-17-5-7-18(26)8-6-17/h5-8,11H,9-10,12H2,1-4H3,(H,27,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide has a molecular weight of 421.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is sourced from PubChem (CID 23606081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).