4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene

C29H42BrClO — CID 150935969

IUPAC4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene
SMILESCCCCCCCCC(OCc1ccc(-c2ccc(Br)cc2)cc1Cl)C(C)(C)C(C)(C)C
InChIInChI=1S/C29H42BrClO/c1-7-8-9-10-11-12-13-27(29(5,6)28(2,3)4)32-21-24-15-14-23(20-26(24)31)22-16-18-25(30)19-17-22/h14-20,27H,7-13,21H2,1-6H3
InChIKeyLHAOQUONLYDVLL-UHFFFAOYSA-N
MW522.01 g/mol
LogP10.48
Rot. Bonds12

About 4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene

4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene (PubChem CID 150935969) has the molecular formula C29H42BrClO and a molecular weight of 522.01 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene
PubChem CID150935969
Molecular FormulaC29H42BrClO
Molecular Weight522.01 g/mol
Exact Mass520.21
IUPAC Name4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene
SMILESCCCCCCCCC(OCc1ccc(-c2ccc(Br)cc2)cc1Cl)C(C)(C)C(C)(C)C
InChIInChI=1S/C29H42BrClO/c1-7-8-9-10-11-12-13-27(29(5,6)28(2,3)4)32-21-24-15-14-23(20-26(24)31)22-16-18-25(30)19-17-22/h14-20,27H,7-13,21H2,1-6H3
InChIKeyLHAOQUONLYDVLL-UHFFFAOYSA-N
XLogP10.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene
CID 151498837
2-chloro-1-heptyl-4-(4-pentylphenyl)benzene
CID 67842492
3-(2,2,3,3-tetramethyldodecan-4-yloxy)propan-1-amine
CID 150273331
1-(4-bromo-2-chlorophenyl)octan-2-ylhydrazine
CID 105335285
2-(4-bromophenyl)-2-heptoxyethanamine
CID 63459731
(1S)-1-(4-bromophenyl)octan-1-ol
CID 124554353
(1R)-1-(4-bromophenyl)hexan-1-amine
CID 28979676
(1S)-1-(4-bromophenyl)hexan-1-amine
CID 28979678
1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene
CID 5218055
N-[2-(4-bromophenyl)-2-pentoxyethyl]-2-methylpropan-2-amine
CID 63475206
3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide
CID 102668127
1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene
CID 151185310

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene?
The IUPAC name of 4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene (CID 150935969) is 4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene.
What is the SMILES notation for 4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene?
The canonical SMILES for 4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene is CCCCCCCCC(OCc1ccc(-c2ccc(Br)cc2)cc1Cl)C(C)(C)C(C)(C)C.
What is the InChIKey of 4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene?
The InChIKey is LHAOQUONLYDVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42BrClO/c1-7-8-9-10-11-12-13-27(29(5,6)28(2,3)4)32-21-24-15-14-23(20-26(24)31)22-16-18-25(30)19-17-22/h14-20,27H,7-13,21H2,1-6H3.
What are the key properties of 4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene?
4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene has a molecular weight of 522.01 g/mol, XLogP of 10.48, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-chloro-1-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene is sourced from PubChem (CID 150935969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).