1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene

C18H18BrIO4 — CID 102181393

IUPAC1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(/C=C/c2cc(OC)c(OC)cc2I)cc1OC
InChIInChI=1S/C18H18BrIO4/c1-21-15-7-11(13(19)9-17(15)23-3)5-6-12-8-16(22-2)18(24-4)10-14(12)20/h5-10H,1-4H3/b6-5+
InChIKeyHZKRHIKTTXVNFI-AATRIKPKSA-N
MW505.15 g/mol
LogP5.26
Rot. Bonds6

About 1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene

1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene (PubChem CID 102181393) has the molecular formula C18H18BrIO4 and a molecular weight of 505.15 g/mol. Its IUPAC name is 1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene
PubChem CID102181393
Molecular FormulaC18H18BrIO4
Molecular Weight505.15 g/mol
Exact Mass503.94
IUPAC Name1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(/C=C/c2cc(OC)c(OC)cc2I)cc1OC
InChIInChI=1S/C18H18BrIO4/c1-21-15-7-11(13(19)9-17(15)23-3)5-6-12-8-16(22-2)18(24-4)10-14(12)20/h5-10H,1-4H3/b6-5+
InChIKeyHZKRHIKTTXVNFI-AATRIKPKSA-N
XLogP5.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.15
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine
CID 76996979
1-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]phenyl]methanimine
CID 101215350
(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
4-[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzamide
CID 171352733
3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide
CID 131848176
1-(2-bromo-4,5-dimethoxyphenyl)-N-phenylmethanimine
CID 13212556
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
CID 6182368
N-benzyl-1-(2-bromo-4,5-dimethoxyphenyl)methanimine
CID 13212553
3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 57368751
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117393264

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene?
The IUPAC name of 1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene (CID 102181393) is 1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene is COc1cc(Br)c(/C=C/c2cc(OC)c(OC)cc2I)cc1OC.
What is the InChIKey of 1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene?
The InChIKey is HZKRHIKTTXVNFI-AATRIKPKSA-N. The full InChI is InChI=1S/C18H18BrIO4/c1-21-15-7-11(13(19)9-17(15)23-3)5-6-12-8-16(22-2)18(24-4)10-14(12)20/h5-10H,1-4H3/b6-5+.
What are the key properties of 1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene?
1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene has a molecular weight of 505.15 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene is sourced from PubChem (CID 102181393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).