3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol

C23H23BrClNO3 — CID 132591765

IUPAC3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol
SMILESCOc1ccc(C(O)CC(Nc2ccc(Cl)cc2)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H23BrClNO3/c1-28-22-12-5-16(13-23(22)29-2)21(27)14-20(15-3-6-17(24)7-4-15)26-19-10-8-18(25)9-11-19/h3-13,20-21,26-27H,14H2,1-2H3
InChIKeyFFRFKOXILJFSFU-UHFFFAOYSA-N
MW476.80 g/mol
LogP6.40
Rot. Bonds8

About 3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol

3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol (PubChem CID 132591765) has the molecular formula C23H23BrClNO3 and a molecular weight of 476.80 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol
PubChem CID132591765
Molecular FormulaC23H23BrClNO3
Molecular Weight476.80 g/mol
Exact Mass475.05
IUPAC Name3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol
SMILESCOc1ccc(C(O)CC(Nc2ccc(Cl)cc2)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H23BrClNO3/c1-28-22-12-5-16(13-23(22)29-2)21(27)14-20(15-3-6-17(24)7-4-15)26-19-10-8-18(25)9-11-19/h3-13,20-21,26-27H,14H2,1-2H3
InChIKeyFFRFKOXILJFSFU-UHFFFAOYSA-N
XLogP6.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromoanilino)-3-(4-chlorophenyl)-1-phenylpropan-1-ol
CID 132593923
3-(4-bromophenyl)-1-(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-ol
CID 132590804
3-(4-bromoanilino)-1-(4-bromophenyl)-3-(4-propan-2-ylphenyl)propan-1-ol
CID 132592769
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)ethane-1,2-diamine
CID 65377060
3-(4-bromophenyl)-1-(4-chlorophenyl)-3-(4-nitroanilino)propan-1-ol
CID 132590823
2-(3-bromo-4-methoxyphenyl)-2-(4-chloroanilino)ethanol
CID 61049903
3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol
CID 132593927
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591782
1-(4-bromophenyl)-3-(4-fluoroanilino)-3-(4-propan-2-ylphenyl)propan-1-ol
CID 132592767
3-(4-bromoanilino)-1-(4-bromophenyl)-3-(4-ethoxyphenyl)propan-1-ol
CID 132592759
3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-fluorophenyl)propan-1-ol
CID 132591949
(1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol
CID 129396698

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol?
The IUPAC name of 3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol (CID 132591765) is 3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol.
What is the SMILES notation for 3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol?
The canonical SMILES for 3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol is COc1ccc(C(O)CC(Nc2ccc(Cl)cc2)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol?
The InChIKey is FFRFKOXILJFSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO3/c1-28-22-12-5-16(13-23(22)29-2)21(27)14-20(15-3-6-17(24)7-4-15)26-19-10-8-18(25)9-11-19/h3-13,20-21,26-27H,14H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol?
3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol has a molecular weight of 476.80 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(4-chloroanilino)-1-(3,4-dimethoxyphenyl)propan-1-ol is sourced from PubChem (CID 132591765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).