1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene

C16H13Cl2IO — CID 134413250

IUPAC1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene
SMILESCOc1ccc(C2C(c3ccc(I)cc3)C2(Cl)Cl)cc1
InChIInChI=1S/C16H13Cl2IO/c1-20-13-8-4-11(5-9-13)15-14(16(15,17)18)10-2-6-12(19)7-3-10/h2-9,14-15H,1H3
InChIKeyMMSILPGNNBXJRG-UHFFFAOYSA-N
MW419.09 g/mol
LogP5.35
Rot. Bonds3

About 1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene

1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene (PubChem CID 134413250) has the molecular formula C16H13Cl2IO and a molecular weight of 419.09 g/mol. Its IUPAC name is 1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene
PubChem CID134413250
Molecular FormulaC16H13Cl2IO
Molecular Weight419.09 g/mol
Exact Mass417.94
IUPAC Name1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene
SMILESCOc1ccc(C2C(c3ccc(I)cc3)C2(Cl)Cl)cc1
InChIInChI=1S/C16H13Cl2IO/c1-20-13-8-4-11(5-9-13)15-14(16(15,17)18)10-2-6-12(19)7-3-10/h2-9,14-15H,1H3
InChIKeyMMSILPGNNBXJRG-UHFFFAOYSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.09
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibromo-5-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]benzene
CID 122624725
1-chloro-3-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-5-fluorobenzene
CID 122615437
1-[(1R,3R)-2,2-dichloro-3-(4-methoxyphenyl)cyclopropyl]-3,5-bis(trifluoromethyl)benzene
CID 122615774
(4-iodophenyl)-(4-methoxyphenyl)methanol
CID 61098998
2,2-diethyl-3-(4-methoxyphenyl)-4-methylcyclobutan-1-ol
CID 81422138
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
3,3-dichloro-2-(4-methoxyphenyl)-1-propan-2-ylazetidine
CID 10912704
1-methoxy-4-[3-[(E)-2-methoxyethenyl]-2,2-dimethylcyclopropyl]benzene
CID 22347579
1-(2-chlorocyclopropyl)-4-methoxybenzene
CID 53421606
(2R,5S,6R)-4-(4-iodophenyl)-6-(4-methoxyphenyl)-2-methyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 51653679
3-(4-iodophenyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 17384306
3-(4-methoxyphenyl)-1,2,2-trimethylaziridine
CID 162398178

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene?
The IUPAC name of 1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene (CID 134413250) is 1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene?
The canonical SMILES for 1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene is COc1ccc(C2C(c3ccc(I)cc3)C2(Cl)Cl)cc1.
What is the InChIKey of 1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene?
The InChIKey is MMSILPGNNBXJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2IO/c1-20-13-8-4-11(5-9-13)15-14(16(15,17)18)10-2-6-12(19)7-3-10/h2-9,14-15H,1H3.
What are the key properties of 1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene?
1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene has a molecular weight of 419.09 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dichloro-3-(4-iodophenyl)cyclopropyl]-4-methoxybenzene is sourced from PubChem (CID 134413250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).