[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate

C29H34FNO2 — CID 67027046

IUPAC[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC[C@@H](c1cccc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C29H34FNO2/c1-6-26(20(2)19-31(4)5)24-13-10-14-25(17-24)33-29(32)21(3)23-15-16-27(28(30)18-23)22-11-8-7-9-12-22/h7-18,20-21,26H,6,19H2,1-5H3/t20-,21?,26+/m0/s1
InChIKeyIDDJPDLKWQKTEG-MPXHWGBGSA-N
MW447.59 g/mol
LogP6.89
Rot. Bonds9

About [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate

[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 67027046) has the molecular formula C29H34FNO2 and a molecular weight of 447.59 g/mol. Its IUPAC name is [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID67027046
Molecular FormulaC29H34FNO2
Molecular Weight447.59 g/mol
Exact Mass447.26
IUPAC Name[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC[C@@H](c1cccc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C29H34FNO2/c1-6-26(20(2)19-31(4)5)24-13-10-14-25(17-24)33-29(32)21(3)23-15-16-27(28(30)18-23)22-11-8-7-9-12-22/h7-18,20-21,26H,6,19H2,1-5H3/t20-,21?,26+/m0/s1
InChIKeyIDDJPDLKWQKTEG-MPXHWGBGSA-N
XLogP6.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate (CID 67027046) is [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate is CC[C@@H](c1cccc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c1)[C@@H](C)CN(C)C.
What is the InChIKey of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is IDDJPDLKWQKTEG-MPXHWGBGSA-N. The full InChI is InChI=1S/C29H34FNO2/c1-6-26(20(2)19-31(4)5)24-13-10-14-25(17-24)33-29(32)21(3)23-15-16-27(28(30)18-23)22-11-8-7-9-12-22/h7-18,20-21,26H,6,19H2,1-5H3/t20-,21?,26+/m0/s1.
What are the key properties of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate?
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 447.59 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 67027046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).