4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol

C20H29IO2 — CID 170105060

IUPAC4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol
SMILESCCC1(CCCc2ccc(O)c(CCCC3(I)CC3)c2O)CC1
InChIInChI=1S/C20H29IO2/c1-2-19(11-12-19)9-3-5-15-7-8-17(22)16(18(15)23)6-4-10-20(21)13-14-20/h7-8,22-23H,2-6,9-14H2,1H3
InChIKeyITONBQSHVCQZIP-UHFFFAOYSA-N
MW428.35 g/mol
LogP5.90
Rot. Bonds9

About 4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol

4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol (PubChem CID 170105060) has the molecular formula C20H29IO2 and a molecular weight of 428.35 g/mol. Its IUPAC name is 4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol
PubChem CID170105060
Molecular FormulaC20H29IO2
Molecular Weight428.35 g/mol
Exact Mass428.12
IUPAC Name4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol
SMILESCCC1(CCCc2ccc(O)c(CCCC3(I)CC3)c2O)CC1
InChIInChI=1S/C20H29IO2/c1-2-19(11-12-19)9-3-5-15-7-8-17(22)16(18(15)23)6-4-10-20(21)13-14-20/h7-8,22-23H,2-6,9-14H2,1H3
InChIKeyITONBQSHVCQZIP-UHFFFAOYSA-N
XLogP5.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.35
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol
CID 170104810
4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol
CID 170105925
5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol
CID 170105908
1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene
CID 170104916
4-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-methylcyclopropyl)propyl]benzene-1,2-diol
CID 170106681
1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-2,4-dimethylbenzene
CID 170105886
2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol
CID 170105889
3-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170142679
1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene
CID 170105051
2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106596
3-[4-(1-ethylcyclopropyl)butyl]-2-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170142673
1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene
CID 170142131

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol?
The IUPAC name of 4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol (CID 170105060) is 4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol.
What is the SMILES notation for 4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol?
The canonical SMILES for 4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol is CCC1(CCCc2ccc(O)c(CCCC3(I)CC3)c2O)CC1.
What is the InChIKey of 4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol?
The InChIKey is ITONBQSHVCQZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29IO2/c1-2-19(11-12-19)9-3-5-15-7-8-17(22)16(18(15)23)6-4-10-20(21)13-14-20/h7-8,22-23H,2-6,9-14H2,1H3.
What are the key properties of 4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol?
4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol has a molecular weight of 428.35 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol is sourced from PubChem (CID 170105060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).