1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene

C20H32BrClO — CID 151185310

IUPAC1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene
SMILESCCCCCCCCC(Oc1ccc(Br)c(C)c1Cl)C(C)(C)C
InChIInChI=1S/C20H32BrClO/c1-6-7-8-9-10-11-12-18(20(3,4)5)23-17-14-13-16(21)15(2)19(17)22/h13-14,18H,6-12H2,1-5H3
InChIKeyNFEDDFOHEPPNOO-UHFFFAOYSA-N
MW403.83 g/mol
LogP7.96
Rot. Bonds9

About 1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene

1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene (PubChem CID 151185310) has the molecular formula C20H32BrClO and a molecular weight of 403.83 g/mol. Its IUPAC name is 1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene
PubChem CID151185310
Molecular FormulaC20H32BrClO
Molecular Weight403.83 g/mol
Exact Mass402.13
IUPAC Name1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene
SMILESCCCCCCCCC(Oc1ccc(Br)c(C)c1Cl)C(C)(C)C
InChIInChI=1S/C20H32BrClO/c1-6-7-8-9-10-11-12-18(20(3,4)5)23-17-14-13-16(21)15(2)19(17)22/h13-14,18H,6-12H2,1-5H3
InChIKeyNFEDDFOHEPPNOO-UHFFFAOYSA-N
XLogP7.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.83
LogP ≤ 57.96
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

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CID 175062921
1-bromo-2-chloro-4-ethoxy-3-methylbenzene
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1-(3-bromo-2-methylphenyl)octan-1-amine
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1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene
CID 151498837
7,13-dibromo-13-methyltricosane
CID 175049458
3-(2,2-dimethylpropoxy)-2,2-dimethyldecane
CID 141041946
4-bromo-2,3-dichloro-N-octan-2-ylaniline
CID 107787672
1,4-dibromo-2-chloro-3-methylbenzene
CID 44891208
2-(1-bromononyl)-4-chloro-1-methoxybenzene
CID 104546445
1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene
CID 172699947
1-(3-bromo-4-ethoxyphenyl)decan-1-amine
CID 104657345

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene?
The IUPAC name of 1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene (CID 151185310) is 1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene.
What is the SMILES notation for 1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene?
The canonical SMILES for 1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene is CCCCCCCCC(Oc1ccc(Br)c(C)c1Cl)C(C)(C)C.
What is the InChIKey of 1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene?
The InChIKey is NFEDDFOHEPPNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrClO/c1-6-7-8-9-10-11-12-18(20(3,4)5)23-17-14-13-16(21)15(2)19(17)22/h13-14,18H,6-12H2,1-5H3.
What are the key properties of 1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene?
1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene has a molecular weight of 403.83 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-4-(2,2-dimethylundecan-3-yloxy)-2-methylbenzene is sourced from PubChem (CID 151185310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).