1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene

C16H12Br2Cl2O — CID 122624725

IUPAC1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene
SMILESCOc1ccc([C@H]2[C@H](c3cc(Br)cc(Br)c3)C2(Cl)Cl)cc1
InChIInChI=1S/C16H12Br2Cl2O/c1-21-13-4-2-9(3-5-13)14-15(16(14,19)20)10-6-11(17)8-12(18)7-10/h2-8,14-15H,1H3/t14-,15-/m0/s1
InChIKeyTWFMAOXNKLAKGH-GJZGRUSLSA-N
MW450.99 g/mol
LogP6.28
Rot. Bonds3

About 1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene

1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene (PubChem CID 122624725) has the molecular formula C16H12Br2Cl2O and a molecular weight of 450.99 g/mol. Its IUPAC name is 1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene
PubChem CID122624725
Molecular FormulaC16H12Br2Cl2O
Molecular Weight450.99 g/mol
Exact Mass447.86
IUPAC Name1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene
SMILESCOc1ccc([C@H]2[C@H](c3cc(Br)cc(Br)c3)C2(Cl)Cl)cc1
InChIInChI=1S/C16H12Br2Cl2O/c1-21-13-4-2-9(3-5-13)14-15(16(14,19)20)10-6-11(17)8-12(18)7-10/h2-8,14-15H,1H3/t14-,15-/m0/s1
InChIKeyTWFMAOXNKLAKGH-GJZGRUSLSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene?
The IUPAC name of 1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene (CID 122624725) is 1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene.
What is the SMILES notation for 1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene?
The canonical SMILES for 1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene is COc1ccc([C@H]2[C@H](c3cc(Br)cc(Br)c3)C2(Cl)Cl)cc1.
What is the InChIKey of 1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene?
The InChIKey is TWFMAOXNKLAKGH-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H12Br2Cl2O/c1-21-13-4-2-9(3-5-13)14-15(16(14,19)20)10-6-11(17)8-12(18)7-10/h2-8,14-15H,1H3/t14-,15-/m0/s1.
What are the key properties of 1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene?
1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene has a molecular weight of 450.99 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene is sourced from PubChem (CID 122624725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).