N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide

C24H28FNO5 — CID 87349387

IUPACN-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide
SMILESCOc1c(OCCC(C)c2ccc(F)cc2)c(O)c(NC(=O)C2CC2)c(C)c1C(C)=O
InChIInChI=1S/C24H28FNO5/c1-13(16-7-9-18(25)10-8-16)11-12-31-23-21(28)20(26-24(29)17-5-6-17)14(2)19(15(3)27)22(23)30-4/h7-10,13,17,28H,5-6,11-12H2,1-4H3,(H,26,29)
InChIKeyOSVRNGKHWAJIQQ-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.97
Rot. Bonds9

About N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide

N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide (PubChem CID 87349387) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide
PubChem CID87349387
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC NameN-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide
SMILESCOc1c(OCCC(C)c2ccc(F)cc2)c(O)c(NC(=O)C2CC2)c(C)c1C(C)=O
InChIInChI=1S/C24H28FNO5/c1-13(16-7-9-18(25)10-8-16)11-12-31-23-21(28)20(26-24(29)17-5-6-17)14(2)19(15(3)27)22(23)30-4/h7-10,13,17,28H,5-6,11-12H2,1-4H3,(H,26,29)
InChIKeyOSVRNGKHWAJIQQ-UHFFFAOYSA-N
XLogP4.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide (CID 87349387) is N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide is COc1c(OCCC(C)c2ccc(F)cc2)c(O)c(NC(=O)C2CC2)c(C)c1C(C)=O.
What is the InChIKey of N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide?
The InChIKey is OSVRNGKHWAJIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-13(16-7-9-18(25)10-8-16)11-12-31-23-21(28)20(26-24(29)17-5-6-17)14(2)19(15(3)27)22(23)30-4/h7-10,13,17,28H,5-6,11-12H2,1-4H3,(H,26,29).
What are the key properties of N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide?
N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide has a molecular weight of 429.49 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-3-[3-(4-fluorophenyl)butoxy]-2-hydroxy-4-methoxy-6-methylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 87349387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).