N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide

C34H36FNO4 — CID 159681435

IUPACN-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
SMILESCOc1cc(COc2cc(OCc3cccc(-c4ccccc4)c3C)ccc2CCCCNC(C)=O)ccc1F
InChIInChI=1S/C34H36FNO4/c1-24-29(13-9-14-31(24)27-10-5-4-6-11-27)23-39-30-17-16-28(12-7-8-19-36-25(2)37)33(21-30)40-22-26-15-18-32(35)34(20-26)38-3/h4-6,9-11,13-18,20-21H,7-8,12,19,22-23H2,1-3H3,(H,36,37)
InChIKeyMVGCJWOIYJLIRS-UHFFFAOYSA-N
MW541.66 g/mol
LogP7.43
Rot. Bonds13

About N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide

N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide (PubChem CID 159681435) has the molecular formula C34H36FNO4 and a molecular weight of 541.66 g/mol. Its IUPAC name is N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
PubChem CID159681435
Molecular FormulaC34H36FNO4
Molecular Weight541.66 g/mol
Exact Mass541.26
IUPAC NameN-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
SMILESCOc1cc(COc2cc(OCc3cccc(-c4ccccc4)c3C)ccc2CCCCNC(C)=O)ccc1F
InChIInChI=1S/C34H36FNO4/c1-24-29(13-9-14-31(24)27-10-5-4-6-11-27)23-39-30-17-16-28(12-7-8-19-36-25(2)37)33(21-30)40-22-26-15-18-32(35)34(20-26)38-3/h4-6,9-11,13-18,20-21H,7-8,12,19,22-23H2,1-3H3,(H,36,37)
InChIKeyMVGCJWOIYJLIRS-UHFFFAOYSA-N
XLogP7.43
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 57.43
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 N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide?
The IUPAC name of N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide (CID 159681435) is N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide.
What is the SMILES notation for N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide?
The canonical SMILES for N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide is COc1cc(COc2cc(OCc3cccc(-c4ccccc4)c3C)ccc2CCCCNC(C)=O)ccc1F.
What is the InChIKey of N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide?
The InChIKey is MVGCJWOIYJLIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FNO4/c1-24-29(13-9-14-31(24)27-10-5-4-6-11-27)23-39-30-17-16-28(12-7-8-19-36-25(2)37)33(21-30)40-22-26-15-18-32(35)34(20-26)38-3/h4-6,9-11,13-18,20-21H,7-8,12,19,22-23H2,1-3H3,(H,36,37).
What are the key properties of N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide?
N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide has a molecular weight of 541.66 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide is sourced from PubChem (CID 159681435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).