(5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol

C21H26BrClO4 — CID 89319539

IUPAC(5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol
SMILESCCCCOc1cc(Cl)c(C(O)c2ccc(CCOCOC)cc2)cc1Br
InChIInChI=1S/C21H26BrClO4/c1-3-4-10-27-20-13-19(23)17(12-18(20)22)21(24)16-7-5-15(6-8-16)9-11-26-14-25-2/h5-8,12-13,21,24H,3-4,9-11,14H2,1-2H3
InChIKeySEOQOTABGYBADF-UHFFFAOYSA-N
MW457.79 g/mol
LogP5.53
Rot. Bonds11

About (5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol

(5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol (PubChem CID 89319539) has the molecular formula C21H26BrClO4 and a molecular weight of 457.79 g/mol. Its IUPAC name is (5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol.

Molecular Properties

Compound Name(5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol
PubChem CID89319539
Molecular FormulaC21H26BrClO4
Molecular Weight457.79 g/mol
Exact Mass456.07
IUPAC Name(5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol
SMILESCCCCOc1cc(Cl)c(C(O)c2ccc(CCOCOC)cc2)cc1Br
InChIInChI=1S/C21H26BrClO4/c1-3-4-10-27-20-13-19(23)17(12-18(20)22)21(24)16-7-5-15(6-8-16)9-11-26-14-25-2/h5-8,12-13,21,24H,3-4,9-11,14H2,1-2H3
InChIKeySEOQOTABGYBADF-UHFFFAOYSA-N
XLogP5.53
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.79
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-2-chloro-4-prop-2-enoxyphenyl)-(4-methoxyphenyl)methanol
CID 68554778
(2,4-dichlorophenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 61099046
(3-bromo-4-propoxyphenyl)-(2-chlorophenyl)methanol
CID 104661270
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
(3-bromo-2-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 104661288
(2-bromo-5-methylphenyl)-(4-butylphenyl)methanol
CID 81112230
(5-chloro-2-fluorophenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 61099907
(3-chloro-2-methylphenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 107098735
(2-bromo-4-fluorophenyl)-(4-butylphenyl)methanol
CID 63427122
(4-chlorophenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 55133393
1-[3-(methoxymethoxy)propyl]-4-propan-2-ylbenzene
CID 15271907

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol?
The IUPAC name of (5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol (CID 89319539) is (5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol.
What is the SMILES notation for (5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol?
The canonical SMILES for (5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol is CCCCOc1cc(Cl)c(C(O)c2ccc(CCOCOC)cc2)cc1Br.
What is the InChIKey of (5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol?
The InChIKey is SEOQOTABGYBADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrClO4/c1-3-4-10-27-20-13-19(23)17(12-18(20)22)21(24)16-7-5-15(6-8-16)9-11-26-14-25-2/h5-8,12-13,21,24H,3-4,9-11,14H2,1-2H3.
What are the key properties of (5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol?
(5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol has a molecular weight of 457.79 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-butoxy-2-chlorophenyl)-[4-[2-(methoxymethoxy)ethyl]phenyl]methanol is sourced from PubChem (CID 89319539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).