(3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one

C29H34FNO2 — CID 40823115

IUPAC(3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one
SMILESCCCCOc1ccc([C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C29H34FNO2/c1-5-6-19-33-26-17-9-21(10-18-26)27(31-25-15-13-24(30)14-16-25)20-28(32)22-7-11-23(12-8-22)29(2,3)4/h7-18,27,31H,5-6,19-20H2,1-4H3/t27-/m1/s1
InChIKeyUFRSRYIRDGWLPU-HHHXNRCGSA-N
MW447.59 g/mol
LogP7.73
Rot. Bonds10

About (3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one

(3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one (PubChem CID 40823115) has the molecular formula C29H34FNO2 and a molecular weight of 447.59 g/mol. Its IUPAC name is (3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one
PubChem CID40823115
Molecular FormulaC29H34FNO2
Molecular Weight447.59 g/mol
Exact Mass447.26
IUPAC Name(3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one
SMILESCCCCOc1ccc([C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C29H34FNO2/c1-5-6-19-33-26-17-9-21(10-18-26)27(31-25-15-13-24(30)14-16-25)20-28(32)22-7-11-23(12-8-22)29(2,3)4/h7-18,27,31H,5-6,19-20H2,1-4H3/t27-/m1/s1
InChIKeyUFRSRYIRDGWLPU-HHHXNRCGSA-N
XLogP7.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one
CID 5303831
(3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 98419479
3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 3897181
3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one
CID 17384476
(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one
CID 17138848
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)-3-(3-fluoroanilino)propan-1-one
CID 5302265
3-(4-chloroanilino)-1-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593664
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250
3-(4-bromoanilino)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 132593499

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one?
The IUPAC name of (3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one (CID 40823115) is (3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one.
What is the SMILES notation for (3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one?
The canonical SMILES for (3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one is CCCCOc1ccc([C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(F)cc2)cc1.
What is the InChIKey of (3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one?
The InChIKey is UFRSRYIRDGWLPU-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34FNO2/c1-5-6-19-33-26-17-9-21(10-18-26)27(31-25-15-13-24(30)14-16-25)20-28(32)22-7-11-23(12-8-22)29(2,3)4/h7-18,27,31H,5-6,19-20H2,1-4H3/t27-/m1/s1.
What are the key properties of (3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one?
(3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one has a molecular weight of 447.59 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one is sourced from PubChem (CID 40823115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).