9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol

C34H32Br2Cl2O5 — CID 70581600

IUPAC9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol
SMILESCC(Cl)(CC(Cl)C(O)CC(C=CCO)Oc1ccccc1-c1ccc(Oc2ccc(Br)cc2)cc1)Oc1ccc(Br)cc1
InChIInChI=1S/C34H32Br2Cl2O5/c1-34(38,43-28-18-12-25(36)13-19-28)22-31(37)32(40)21-29(5-4-20-39)42-33-7-3-2-6-30(33)23-8-14-26(15-9-23)41-27-16-10-24(35)11-17-27/h2-19,29,31-32,39-40H,20-22H2,1H3
InChIKeyQYCCMWHGJZMPIL-UHFFFAOYSA-N
MW751.34 g/mol
LogP9.75
Rot. Bonds14

About 9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol

9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol (PubChem CID 70581600) has the molecular formula C34H32Br2Cl2O5 and a molecular weight of 751.34 g/mol. Its IUPAC name is 9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol.

Molecular Properties

Compound Name9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol
PubChem CID70581600
Molecular FormulaC34H32Br2Cl2O5
Molecular Weight751.34 g/mol
Exact Mass748.00
IUPAC Name9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol
SMILESCC(Cl)(CC(Cl)C(O)CC(C=CCO)Oc1ccccc1-c1ccc(Oc2ccc(Br)cc2)cc1)Oc1ccc(Br)cc1
InChIInChI=1S/C34H32Br2Cl2O5/c1-34(38,43-28-18-12-25(36)13-19-28)22-31(37)32(40)21-29(5-4-20-39)42-33-7-3-2-6-30(33)23-8-14-26(15-9-23)41-27-16-10-24(35)11-17-27/h2-19,29,31-32,39-40H,20-22H2,1H3
InChIKeyQYCCMWHGJZMPIL-UHFFFAOYSA-N
XLogP9.75
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.34
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol?
The IUPAC name of 9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol (CID 70581600) is 9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol.
What is the SMILES notation for 9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol?
The canonical SMILES for 9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol is CC(Cl)(CC(Cl)C(O)CC(C=CCO)Oc1ccccc1-c1ccc(Oc2ccc(Br)cc2)cc1)Oc1ccc(Br)cc1.
What is the InChIKey of 9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol?
The InChIKey is QYCCMWHGJZMPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Br2Cl2O5/c1-34(38,43-28-18-12-25(36)13-19-28)22-31(37)32(40)21-29(5-4-20-39)42-33-7-3-2-6-30(33)23-8-14-26(15-9-23)41-27-16-10-24(35)11-17-27/h2-19,29,31-32,39-40H,20-22H2,1H3.
What are the key properties of 9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol?
9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol has a molecular weight of 751.34 g/mol, XLogP of 9.75, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenoxy)-4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]-7,9-dichlorodec-2-ene-1,6-diol is sourced from PubChem (CID 70581600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).