4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol

C34H34Br2Cl2O5 — CID 70581601

IUPAC4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol
SMILESCC(C=CCO)Oc1ccccc1-c1ccc(Oc2ccc(Br)cc2)cc1.CC(Cl)(CC(Cl)CO)Oc1ccc(Br)cc1
InChIInChI=1S/C23H21BrO3.C11H13BrCl2O2/c1-17(5-4-16-25)26-23-7-3-2-6-22(23)18-8-12-20(13-9-18)27-21-14-10-19(24)11-15-21;1-11(14,6-9(13)7-15)16-10-4-2-8(12)3-5-10/h2-15,17,25H,16H2,1H3;2-5,9,15H,6-7H2,1H3
InChIKeyRJSIIEXACNAYPR-UHFFFAOYSA-N
MW753.36 g/mol
LogP10.00
Rot. Bonds12

About 4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol

4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol (PubChem CID 70581601) has the molecular formula C34H34Br2Cl2O5 and a molecular weight of 753.36 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol.

Molecular Properties

Compound Name4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol
PubChem CID70581601
Molecular FormulaC34H34Br2Cl2O5
Molecular Weight753.36 g/mol
Exact Mass750.02
IUPAC Name4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol
SMILESCC(C=CCO)Oc1ccccc1-c1ccc(Oc2ccc(Br)cc2)cc1.CC(Cl)(CC(Cl)CO)Oc1ccc(Br)cc1
InChIInChI=1S/C23H21BrO3.C11H13BrCl2O2/c1-17(5-4-16-25)26-23-7-3-2-6-22(23)18-8-12-20(13-9-18)27-21-14-10-19(24)11-15-21;1-11(14,6-9(13)7-15)16-10-4-2-8(12)3-5-10/h2-15,17,25H,16H2,1H3;2-5,9,15H,6-7H2,1H3
InChIKeyRJSIIEXACNAYPR-UHFFFAOYSA-N
XLogP10.00
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.36
LogP ≤ 510.00
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 4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol?
The IUPAC name of 4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol (CID 70581601) is 4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol.
What is the SMILES notation for 4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol?
The canonical SMILES for 4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol is CC(C=CCO)Oc1ccccc1-c1ccc(Oc2ccc(Br)cc2)cc1.CC(Cl)(CC(Cl)CO)Oc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol?
The InChIKey is RJSIIEXACNAYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO3.C11H13BrCl2O2/c1-17(5-4-16-25)26-23-7-3-2-6-22(23)18-8-12-20(13-9-18)27-21-14-10-19(24)11-15-21;1-11(14,6-9(13)7-15)16-10-4-2-8(12)3-5-10/h2-15,17,25H,16H2,1H3;2-5,9,15H,6-7H2,1H3.
What are the key properties of 4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol?
4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol has a molecular weight of 753.36 g/mol, XLogP of 10.00, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-2,4-dichloropentan-1-ol;4-[2-[4-(4-bromophenoxy)phenyl]phenoxy]pent-2-en-1-ol is sourced from PubChem (CID 70581601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).