(3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one

C26H28INO3 — CID 98419479

IUPAC(3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
SMILESCCCCOc1ccc([C@@H](CC(=O)c2ccc(OC)cc2)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C26H28INO3/c1-3-4-17-31-24-15-5-19(6-16-24)25(28-22-11-9-21(27)10-12-22)18-26(29)20-7-13-23(30-2)14-8-20/h5-16,25,28H,3-4,17-18H2,1-2H3/t25-/m1/s1
InChIKeyWNMUPUYOSFLXRN-RUZDIDTESA-N
MW529.42 g/mol
LogP6.90
Rot. Bonds11

About (3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one

(3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one (PubChem CID 98419479) has the molecular formula C26H28INO3 and a molecular weight of 529.42 g/mol. Its IUPAC name is (3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
PubChem CID98419479
Molecular FormulaC26H28INO3
Molecular Weight529.42 g/mol
Exact Mass529.11
IUPAC Name(3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
SMILESCCCCOc1ccc([C@@H](CC(=O)c2ccc(OC)cc2)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C26H28INO3/c1-3-4-17-31-24-15-5-19(6-16-24)25(28-22-11-9-21(27)10-12-22)18-26(29)20-7-13-23(30-2)14-8-20/h5-16,25,28H,3-4,17-18H2,1-2H3/t25-/m1/s1
InChIKeyWNMUPUYOSFLXRN-RUZDIDTESA-N
XLogP6.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 3897181
(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
3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one
CID 132593634
3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 132592182
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250
3-anilino-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 132592185
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of (3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one (CID 98419479) is (3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for (3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for (3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one is CCCCOc1ccc([C@@H](CC(=O)c2ccc(OC)cc2)Nc2ccc(I)cc2)cc1.
What is the InChIKey of (3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is WNMUPUYOSFLXRN-RUZDIDTESA-N. The full InChI is InChI=1S/C26H28INO3/c1-3-4-17-31-24-15-5-19(6-16-24)25(28-22-11-9-21(27)10-12-22)18-26(29)20-7-13-23(30-2)14-8-20/h5-16,25,28H,3-4,17-18H2,1-2H3/t25-/m1/s1.
What are the key properties of (3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one?
(3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 529.42 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 98419479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).