1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene

C32H46I2O4 — CID 176915558

IUPAC1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene
SMILESCOc1cc(/C=C/c2ccc(OCCCCCCCCI)c(OC)c2)ccc1OCCCCCCCCI
InChIInChI=1S/C32H46I2O4/c1-35-31-25-27(17-19-29(31)37-23-13-9-5-3-7-11-21-33)15-16-28-18-20-30(32(26-28)36-2)38-24-14-10-6-4-8-12-22-34/h15-20,25-26H,3-14,21-24H2,1-2H3/b16-15+
InChIKeySHBDTDXSSKUMDZ-FOCLMDBBSA-N
MW748.52 g/mol
LogP10.18
Rot. Bonds22

About 1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene

1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene (PubChem CID 176915558) has the molecular formula C32H46I2O4 and a molecular weight of 748.52 g/mol. Its IUPAC name is 1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene
PubChem CID176915558
Molecular FormulaC32H46I2O4
Molecular Weight748.52 g/mol
Exact Mass748.15
IUPAC Name1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene
SMILESCOc1cc(/C=C/c2ccc(OCCCCCCCCI)c(OC)c2)ccc1OCCCCCCCCI
InChIInChI=1S/C32H46I2O4/c1-35-31-25-27(17-19-29(31)37-23-13-9-5-3-7-11-21-33)15-16-28-18-20-30(32(26-28)36-2)38-24-14-10-6-4-8-12-22-34/h15-20,25-26H,3-14,21-24H2,1-2H3/b16-15+
InChIKeySHBDTDXSSKUMDZ-FOCLMDBBSA-N
XLogP10.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.52
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427
2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene
CID 141141447
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 19170401
tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
CID 42624735
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanamine
CID 62582661
4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025
1-[4-(4-fluorophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene
CID 2292081
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal
CID 155146746

Frequently Asked Questions

What is the IUPAC name of 1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene?
The IUPAC name of 1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene (CID 176915558) is 1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene.
What is the SMILES notation for 1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene?
The canonical SMILES for 1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene is COc1cc(/C=C/c2ccc(OCCCCCCCCI)c(OC)c2)ccc1OCCCCCCCCI.
What is the InChIKey of 1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene?
The InChIKey is SHBDTDXSSKUMDZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H46I2O4/c1-35-31-25-27(17-19-29(31)37-23-13-9-5-3-7-11-21-33)15-16-28-18-20-30(32(26-28)36-2)38-24-14-10-6-4-8-12-22-34/h15-20,25-26H,3-14,21-24H2,1-2H3/b16-15+.
What are the key properties of 1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene?
1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene has a molecular weight of 748.52 g/mol, XLogP of 10.18, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene is sourced from PubChem (CID 176915558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).