methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate

C32H36FNO4 — CID 138632830

IUPACmethyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate
SMILESCCCN(Cc1ccc(/C=C/c2cccc(-c3ccccc3)c2C)c(F)c1)C(C(=O)OC)C(C)OC(C)=O
InChIInChI=1S/C32H36FNO4/c1-6-19-34(31(32(36)37-5)23(3)38-24(4)35)21-25-15-16-28(30(33)20-25)18-17-26-13-10-14-29(22(26)2)27-11-8-7-9-12-27/h7-18,20,23,31H,6,19,21H2,1-5H3/b18-17+
InChIKeyRYSUWIZZXVGROR-ISLYRVAYSA-N
MW517.64 g/mol
LogP6.68
Rot. Bonds11

About methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate

methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate (PubChem CID 138632830) has the molecular formula C32H36FNO4 and a molecular weight of 517.64 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate
PubChem CID138632830
Molecular FormulaC32H36FNO4
Molecular Weight517.64 g/mol
Exact Mass517.26
IUPAC Namemethyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate
SMILESCCCN(Cc1ccc(/C=C/c2cccc(-c3ccccc3)c2C)c(F)c1)C(C(=O)OC)C(C)OC(C)=O
InChIInChI=1S/C32H36FNO4/c1-6-19-34(31(32(36)37-5)23(3)38-24(4)35)21-25-15-16-28(30(33)20-25)18-17-26-13-10-14-29(22(26)2)27-11-8-7-9-12-27/h7-18,20,23,31H,6,19,21H2,1-5H3/b18-17+
InChIKeyRYSUWIZZXVGROR-ISLYRVAYSA-N
XLogP6.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 138606842
methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]azepane-2-carboxylate
CID 138632469
methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate
CID 138632470
Methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate
CID 138632496
methyl (3E,5E)-5-fluoro-2-[formyl-[[2-methyl-4-[4-(7-methyloctan-4-yl)phenyl]phenyl]methyl]amino]-3-methylhepta-3,5-dienoate
CID 156374636
1-[[3-Fluoro-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 175223867
Ethyl 2-[5-[3-(2-fluorophenyl)-2-methylphenyl]-1,3-dihydroisoindol-2-yl]acetate
CID 176356840
Ethyl 2-[7-[3-(2-fluorophenyl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]acetate
CID 176356871
Propan-2-yl 5-methyl-3-(1-naphthalen-1-ylethyl)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 18474929
Methyl 2-[bis[(3,4,5-trimethylphenyl)methyl]amino]-3-hydroxypropanoate
CID 71099472
methyl 3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate
CID 138632539
ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate
CID 145435757

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate?
The IUPAC name of methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate (CID 138632830) is methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate.
What is the SMILES notation for methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate?
The canonical SMILES for methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate is CCCN(Cc1ccc(/C=C/c2cccc(-c3ccccc3)c2C)c(F)c1)C(C(=O)OC)C(C)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate?
The InChIKey is RYSUWIZZXVGROR-ISLYRVAYSA-N. The full InChI is InChI=1S/C32H36FNO4/c1-6-19-34(31(32(36)37-5)23(3)38-24(4)35)21-25-15-16-28(30(33)20-25)18-17-26-13-10-14-29(22(26)2)27-11-8-7-9-12-27/h7-18,20,23,31H,6,19,21H2,1-5H3/b18-17+.
What are the key properties of methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate?
methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate has a molecular weight of 517.64 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl-propylamino]butanoate is sourced from PubChem (CID 138632830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).