methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate

C32H34FNO4 — CID 138632469

IUPACmethyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate
SMILESCOC(=O)C1C(OC(C)=O)CCCCN1Cc1ccc(/C=C/c2cccc(-c3ccccc3)c2C)c(F)c1
InChIInChI=1S/C32H34FNO4/c1-22-25(12-9-13-28(22)26-10-5-4-6-11-26)17-18-27-16-15-24(20-29(27)33)21-34-19-8-7-14-30(38-23(2)35)31(34)32(36)37-3/h4-6,9-13,15-18,20,30-31H,7-8,14,19,21H2,1-3H3/b18-17+
InChIKeyIRWACPOBMDWRJA-ISLYRVAYSA-N
MW515.63 g/mol
LogP6.43
Rot. Bonds7

About methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate

methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate (PubChem CID 138632469) has the molecular formula C32H34FNO4 and a molecular weight of 515.63 g/mol. Its IUPAC name is methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate
PubChem CID138632469
Molecular FormulaC32H34FNO4
Molecular Weight515.63 g/mol
Exact Mass515.25
IUPAC Namemethyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate
SMILESCOC(=O)C1C(OC(C)=O)CCCCN1Cc1ccc(/C=C/c2cccc(-c3ccccc3)c2C)c(F)c1
InChIInChI=1S/C32H34FNO4/c1-22-25(12-9-13-28(22)26-10-5-4-6-11-26)17-18-27-16-15-24(20-29(27)33)21-34-19-8-7-14-30(38-23(2)35)31(34)32(36)37-3/h4-6,9-13,15-18,20,30-31H,7-8,14,19,21H2,1-3H3/b18-17+
InChIKeyIRWACPOBMDWRJA-ISLYRVAYSA-N
XLogP6.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate?
The IUPAC name of methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate (CID 138632469) is methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate.
What is the SMILES notation for methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate?
The canonical SMILES for methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate is COC(=O)C1C(OC(C)=O)CCCCN1Cc1ccc(/C=C/c2cccc(-c3ccccc3)c2C)c(F)c1.
What is the InChIKey of methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate?
The InChIKey is IRWACPOBMDWRJA-ISLYRVAYSA-N. The full InChI is InChI=1S/C32H34FNO4/c1-22-25(12-9-13-28(22)26-10-5-4-6-11-26)17-18-27-16-15-24(20-29(27)33)21-34-19-8-7-14-30(38-23(2)35)31(34)32(36)37-3/h4-6,9-13,15-18,20,30-31H,7-8,14,19,21H2,1-3H3/b18-17+.
What are the key properties of methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate?
methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate has a molecular weight of 515.63 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate is sourced from PubChem (CID 138632469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).