4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide

C31H33NO4 — CID 164626985

IUPAC4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide
SMILESCCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCC(=O)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C31H33NO4/c1-3-4-14-28-30(26-13-8-9-15-27(26)36-28)31(34)24-17-19-25(20-18-24)35-21-10-16-29(33)32-22(2)23-11-6-5-7-12-23/h5-9,11-13,15,17-20,22H,3-4,10,14,16,21H2,1-2H3,(H,32,33)/t22-/m0/s1
InChIKeyAAXRFVJCLWUIGR-QFIPXVFZSA-N
MW483.61 g/mol
LogP7.04
Rot. Bonds12

About 4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide

4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide (PubChem CID 164626985) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide
PubChem CID164626985
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide
SMILESCCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCC(=O)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C31H33NO4/c1-3-4-14-28-30(26-13-8-9-15-27(26)36-28)31(34)24-17-19-25(20-18-24)35-21-10-16-29(33)32-22(2)23-11-6-5-7-12-23/h5-9,11-13,15,17-20,22H,3-4,10,14,16,21H2,1-2H3,(H,32,33)/t22-/m0/s1
InChIKeyAAXRFVJCLWUIGR-QFIPXVFZSA-N
XLogP7.04
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide?
The IUPAC name of 4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide (CID 164626985) is 4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide.
What is the SMILES notation for 4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide?
The canonical SMILES for 4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide is CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCC(=O)N[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of 4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide?
The InChIKey is AAXRFVJCLWUIGR-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H33NO4/c1-3-4-14-28-30(26-13-8-9-15-27(26)36-28)31(34)24-17-19-25(20-18-24)35-21-10-16-29(33)32-22(2)23-11-6-5-7-12-23/h5-9,11-13,15,17-20,22H,3-4,10,14,16,21H2,1-2H3,(H,32,33)/t22-/m0/s1.
What are the key properties of 4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide?
4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide has a molecular weight of 483.61 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-N-[(1S)-1-phenylethyl]butanamide is sourced from PubChem (CID 164626985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).