1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid

C28H30BBrCl2N2O4 — CID 157090921

IUPAC1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid
SMILESClCCCOc1ccc(-c2ccncc2)cc1.ClCCCOc1ccc(Br)cc1.OB(O)c1ccncc1
InChIInChI=1S/C14H14ClNO.C9H10BrClO.C5H6BNO2/c15-8-1-11-17-14-4-2-12(3-5-14)13-6-9-16-10-7-13;10-8-2-4-9(5-3-8)12-7-1-6-11;8-6(9)5-1-3-7-4-2-5/h2-7,9-10H,1,8,11H2;2-5H,1,6-7H2;1-4,8-9H
InChIKeyAEQNTIBXKAJIBJ-UHFFFAOYSA-N
MW620.18 g/mol
LogP5.97
Rot. Bonds10

About 1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid

1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid (PubChem CID 157090921) has the molecular formula C28H30BBrCl2N2O4 and a molecular weight of 620.18 g/mol. Its IUPAC name is 1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid
PubChem CID157090921
Molecular FormulaC28H30BBrCl2N2O4
Molecular Weight620.18 g/mol
Exact Mass618.09
IUPAC Name1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid
SMILESClCCCOc1ccc(-c2ccncc2)cc1.ClCCCOc1ccc(Br)cc1.OB(O)c1ccncc1
InChIInChI=1S/C14H14ClNO.C9H10BrClO.C5H6BNO2/c15-8-1-11-17-14-4-2-12(3-5-14)13-6-9-16-10-7-13;10-8-2-4-9(5-3-8)12-7-1-6-11;8-6(9)5-1-3-7-4-2-5/h2-7,9-10H,1,8,11H2;2-5H,1,6-7H2;1-4,8-9H
InChIKeyAEQNTIBXKAJIBJ-UHFFFAOYSA-N
XLogP5.97
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.18
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-chloropropoxy)phenyl]boronic acid
CID 67281130
6-(4-pyridin-4-ylphenoxy)hexan-1-ol
CID 67931707
1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid
CID 159137046
1,4-bis(3-chloropropoxy)benzene
CID 20523958
5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid
CID 67573265
CID 158374433
CID 158374433
3-(4-bromophenoxy)-1-pyridin-4-ylpropan-1-one
CID 54971367
2-(4-bromophenoxy)ethylboronic acid
CID 63701460
4-(4-bromophenoxy)-N-pyridin-4-ylbutanamide
CID 27700039
6-[4-(4-bromophenyl)phenoxy]hexan-2-one
CID 62033076
1-[5-[4-(4-bromophenyl)phenoxy]pentyl]-3-pyridin-4-ylimidazolidin-2-one
CID 10367867
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid?
The IUPAC name of 1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid (CID 157090921) is 1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid.
What is the SMILES notation for 1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid?
The canonical SMILES for 1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid is ClCCCOc1ccc(-c2ccncc2)cc1.ClCCCOc1ccc(Br)cc1.OB(O)c1ccncc1.
What is the InChIKey of 1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid?
The InChIKey is AEQNTIBXKAJIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO.C9H10BrClO.C5H6BNO2/c15-8-1-11-17-14-4-2-12(3-5-14)13-6-9-16-10-7-13;10-8-2-4-9(5-3-8)12-7-1-6-11;8-6(9)5-1-3-7-4-2-5/h2-7,9-10H,1,8,11H2;2-5H,1,6-7H2;1-4,8-9H.
What are the key properties of 1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid?
1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid has a molecular weight of 620.18 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid is sourced from PubChem (CID 157090921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).