1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one

C27H30FNO — CID 5303831

IUPAC1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one
SMILESCCc1ccc(NC(CC(=O)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H30FNO/c1-5-19-6-16-24(17-7-19)29-25(20-10-14-23(28)15-11-20)18-26(30)21-8-12-22(13-9-21)27(2,3)4/h6-17,25,29H,5,18H2,1-4H3
InChIKeyKISRDRSHUHBCPT-UHFFFAOYSA-N
MW403.54 g/mol
LogP7.11
Rot. Bonds7

About 1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one

1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one (PubChem CID 5303831) has the molecular formula C27H30FNO and a molecular weight of 403.54 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one
PubChem CID5303831
Molecular FormulaC27H30FNO
Molecular Weight403.54 g/mol
Exact Mass403.23
IUPAC Name1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one
SMILESCCc1ccc(NC(CC(=O)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H30FNO/c1-5-19-6-16-24(17-7-19)29-25(20-10-14-23(28)15-11-20)18-26(30)21-8-12-22(13-9-21)27(2,3)4/h6-17,25,29H,5,18H2,1-4H3
InChIKeyKISRDRSHUHBCPT-UHFFFAOYSA-N
XLogP7.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
(3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one
CID 40823115
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
3-(4-ethylanilino)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593528
3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one
CID 17384476
3-(4-chloroanilino)-1-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593664
(3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 39368809
(3R)-3-(4-fluorophenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 766742
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034
(3R)-3-(4-fluoroanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 971422

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one (CID 5303831) is 1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one is CCc1ccc(NC(CC(=O)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one?
The InChIKey is KISRDRSHUHBCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO/c1-5-19-6-16-24(17-7-19)29-25(20-10-14-23(28)15-11-20)18-26(30)21-8-12-22(13-9-21)27(2,3)4/h6-17,25,29H,5,18H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one?
1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one has a molecular weight of 403.54 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 5303831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).