1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde

C23H25BrCl2O3 — CID 160538863

IUPAC1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde
SMILESO=Cc1ccc(Cl)c(C2(O)CCCC2)c1.OC1(c2cc(Br)ccc2Cl)CCCC1
InChIInChI=1S/C12H13ClO2.C11H12BrClO/c13-11-4-3-9(8-14)7-10(11)12(15)5-1-2-6-12;12-8-3-4-10(13)9(7-8)11(14)5-1-2-6-11/h3-4,7-8,15H,1-2,5-6H2;3-4,7,14H,1-2,5-6H2
InChIKeyQWMXVDNQAOBZNX-UHFFFAOYSA-N
MW500.26 g/mol
LogP6.78
Rot. Bonds3

About 1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde

1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde (PubChem CID 160538863) has the molecular formula C23H25BrCl2O3 and a molecular weight of 500.26 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde
PubChem CID160538863
Molecular FormulaC23H25BrCl2O3
Molecular Weight500.26 g/mol
Exact Mass498.04
IUPAC Name1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde
SMILESO=Cc1ccc(Cl)c(C2(O)CCCC2)c1.OC1(c2cc(Br)ccc2Cl)CCCC1
InChIInChI=1S/C12H13ClO2.C11H12BrClO/c13-11-4-3-9(8-14)7-10(11)12(15)5-1-2-6-12;12-8-3-4-10(13)9(7-8)11(14)5-1-2-6-11/h3-4,7-8,15H,1-2,5-6H2;3-4,7,14H,1-2,5-6H2
InChIKeyQWMXVDNQAOBZNX-UHFFFAOYSA-N
XLogP6.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.26
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde (CID 160538863) is 1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde is O=Cc1ccc(Cl)c(C2(O)CCCC2)c1.OC1(c2cc(Br)ccc2Cl)CCCC1.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde?
The InChIKey is QWMXVDNQAOBZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2.C11H12BrClO/c13-11-4-3-9(8-14)7-10(11)12(15)5-1-2-6-12;12-8-3-4-10(13)9(7-8)11(14)5-1-2-6-11/h3-4,7-8,15H,1-2,5-6H2;3-4,7,14H,1-2,5-6H2.
What are the key properties of 1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde?
1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde has a molecular weight of 500.26 g/mol, XLogP of 6.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)cyclopentan-1-ol;4-chloro-3-(1-hydroxycyclopentyl)benzaldehyde is sourced from PubChem (CID 160538863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).