3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one

C23H21FINO2 — CID 132593634

IUPAC3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one
SMILESCCOc1ccc(C(CC(=O)c2ccc(F)cc2)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C23H21FINO2/c1-2-28-21-13-5-16(6-14-21)22(26-20-11-9-19(25)10-12-20)15-23(27)17-3-7-18(24)8-4-17/h3-14,22,26H,2,15H2,1H3
InChIKeyULEILJWDYYWMEA-UHFFFAOYSA-N
MW489.33 g/mol
LogP6.26
Rot. Bonds8

About 3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one

3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one (PubChem CID 132593634) has the molecular formula C23H21FINO2 and a molecular weight of 489.33 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one
PubChem CID132593634
Molecular FormulaC23H21FINO2
Molecular Weight489.33 g/mol
Exact Mass489.06
IUPAC Name3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one
SMILESCCOc1ccc(C(CC(=O)c2ccc(F)cc2)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C23H21FINO2/c1-2-28-21-13-5-16(6-14-21)22(26-20-11-9-19(25)10-12-20)15-23(27)17-3-7-18(24)8-4-17/h3-14,22,26H,2,15H2,1H3
InChIKeyULEILJWDYYWMEA-UHFFFAOYSA-N
XLogP6.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.33
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one
CID 40823115
(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
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443
3-anilino-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 132592185
3-(4-ethoxyphenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 132592048
(3R)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222888
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222887
(3S)-1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-methoxyphenyl)propan-1-one
CID 100817165
(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one (CID 132593634) is 3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one is CCOc1ccc(C(CC(=O)c2ccc(F)cc2)Nc2ccc(I)cc2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one?
The InChIKey is ULEILJWDYYWMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FINO2/c1-2-28-21-13-5-16(6-14-21)22(26-20-11-9-19(25)10-12-20)15-23(27)17-3-7-18(24)8-4-17/h3-14,22,26H,2,15H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one?
3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one has a molecular weight of 489.33 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one is sourced from PubChem (CID 132593634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).