(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one

C23H22BrNO3 — CID 94844105

IUPAC(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(N[C@@H](CC(=O)c2ccc(Br)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H22BrNO3/c1-27-20-11-5-16(6-12-20)22(25-19-9-13-21(28-2)14-10-19)15-23(26)17-3-7-18(24)8-4-17/h3-14,22,25H,15H2,1-2H3/t22-/m0/s1
InChIKeyXECDCZWFKBSFRT-QFIPXVFZSA-N
MW440.34 g/mol
LogP5.89
Rot. Bonds8

About (3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one

(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 94844105) has the molecular formula C23H22BrNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
PubChem CID94844105
Molecular FormulaC23H22BrNO3
Molecular Weight440.34 g/mol
Exact Mass439.08
IUPAC Name(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(N[C@@H](CC(=O)c2ccc(Br)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H22BrNO3/c1-27-20-11-5-16(6-12-20)22(25-19-9-13-21(28-2)14-10-19)15-23(26)17-3-7-18(24)8-4-17/h3-14,22,25H,15H2,1-2H3/t22-/m0/s1
InChIKeyXECDCZWFKBSFRT-QFIPXVFZSA-N
XLogP5.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
1-(4-bromophenyl)-3-(3-chloroanilino)-3-(4-methoxyphenyl)propan-1-one
CID 132592454
3-(4-bromoanilino)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 132593499
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
(3S)-1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-methoxyphenyl)propan-1-one
CID 100817165
(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)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of (3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one (CID 94844105) is (3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for (3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(N[C@@H](CC(=O)c2ccc(Br)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is XECDCZWFKBSFRT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22BrNO3/c1-27-20-11-5-16(6-12-20)22(25-19-9-13-21(28-2)14-10-19)15-23(26)17-3-7-18(24)8-4-17/h3-14,22,25H,15H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one?
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 440.34 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 94844105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).