7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide

About 7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide

7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 163420240) has the molecular formula C30H38FNO7 and a molecular weight of 543.63 g/mol. Its IUPAC name is 7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name	7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID	163420240
Molecular Formula	C30H38FNO7
Molecular Weight	543.63 g/mol
Exact Mass	543.26
IUPAC Name	7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
SMILES	COc1c(C(=O)N[C@H]2CCOC[C@@H]2O)cc(Cc2ccc(C(=O)CCCOC(C)(C)C)c(F)c2)c2c1CCO2
InChI	InChI=1S/C30H38FNO7/c1-30(2,3)39-11-5-6-25(33)20-8-7-18(15-23(20)31)14-19-16-22(28(36-4)21-9-13-38-27(19)21)29(35)32-24-10-12-37-17-26(24)34/h7-8,15-16,24,26,34H,5-6,9-14,17H2,1-4H3,(H,32,35)/t24-,26-/m0/s1
InChIKey	AHVQAERNTGCAGA-AHWVRZQESA-N
XLogP	4.02
TPSA	103.32 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide?

The IUPAC name of 7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide (CID 163420240) is 7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide.

What is the SMILES notation for 7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide?

The canonical SMILES for 7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide is COc1c(C(=O)N[C@H]2CCOC[C@@H]2O)cc(Cc2ccc(C(=O)CCCOC(C)(C)C)c(F)c2)c2c1CCO2.

What is the InChIKey of 7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide?

The InChIKey is AHVQAERNTGCAGA-AHWVRZQESA-N. The full InChI is InChI=1S/C30H38FNO7/c1-30(2,3)39-11-5-6-25(33)20-8-7-18(15-23(20)31)14-19-16-22(28(36-4)21-9-13-38-27(19)21)29(35)32-24-10-12-37-17-26(24)34/h7-8,15-16,24,26,34H,5-6,9-14,17H2,1-4H3,(H,32,35)/t24-,26-/m0/s1.

What are the key properties of 7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide?

7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 163420240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).