2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene

C18H20I2O2 — CID 71345262

IUPAC2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene
SMILESCOc1ccc(CCCCc2ccc(OC)c(I)c2)cc1I
InChIInChI=1S/C18H20I2O2/c1-21-17-9-7-13(11-15(17)19)5-3-4-6-14-8-10-18(22-2)16(20)12-14/h7-12H,3-6H2,1-2H3
InChIKeyNMULDIKHACQMMX-UHFFFAOYSA-N
MW522.16 g/mol
LogP5.48
Rot. Bonds7

About 2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene

2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene (PubChem CID 71345262) has the molecular formula C18H20I2O2 and a molecular weight of 522.16 g/mol. Its IUPAC name is 2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene
PubChem CID71345262
Molecular FormulaC18H20I2O2
Molecular Weight522.16 g/mol
Exact Mass521.96
IUPAC Name2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene
SMILESCOc1ccc(CCCCc2ccc(OC)c(I)c2)cc1I
InChIInChI=1S/C18H20I2O2/c1-21-17-9-7-13(11-15(17)19)5-3-4-6-14-8-10-18(22-2)16(20)12-14/h7-12H,3-6H2,1-2H3
InChIKeyNMULDIKHACQMMX-UHFFFAOYSA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.16
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-iodo-4-[(3-iodo-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 139881431
4-(4-iodobutyl)-1,2-dimethoxybenzene
CID 86035361
2-iodo-1-methoxy-4-(2-methylpropyl)benzene
CID 153170033
2-(3-iodo-4-methoxyphenyl)ethyl acetate
CID 121223074
5-[4-(3-hydroxy-4-methoxyphenyl)butyl]-2-methoxyphenol
CID 57066187
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
3-(3-iodo-4-methoxyphenyl)-2-methylpropanal
CID 91884316
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
1-iodo-2-methoxy-4-propylbenzene
CID 118402577
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
5-(3,4-dimethoxyphenyl)-N,N-bis[5-(3,4-dimethoxyphenyl)pentyl]pentan-1-amine
CID 57389908

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene?
The IUPAC name of 2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene (CID 71345262) is 2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene.
What is the SMILES notation for 2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene?
The canonical SMILES for 2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene is COc1ccc(CCCCc2ccc(OC)c(I)c2)cc1I.
What is the InChIKey of 2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene?
The InChIKey is NMULDIKHACQMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20I2O2/c1-21-17-9-7-13(11-15(17)19)5-3-4-6-14-8-10-18(22-2)16(20)12-14/h7-12H,3-6H2,1-2H3.
What are the key properties of 2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene?
2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene has a molecular weight of 522.16 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene is sourced from PubChem (CID 71345262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).