1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene

C26H44BrClO — CID 151441990

IUPAC1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene
SMILESCCCCCCCCC(Oc1ccc(Br)c(C)c1Cl)C(C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H44BrClO/c1-9-10-11-12-13-14-15-24(26(18(2)3,19(4)5)20(6)7)29-23-17-16-22(27)21(8)25(23)28/h16-20,24H,9-15H2,1-8H3
InChIKeyPESCJSGHPZSESA-UHFFFAOYSA-N
MW487.99 g/mol
LogP9.86
Rot. Bonds13

About 1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene

1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene (PubChem CID 151441990) has the molecular formula C26H44BrClO and a molecular weight of 487.99 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene
PubChem CID151441990
Molecular FormulaC26H44BrClO
Molecular Weight487.99 g/mol
Exact Mass486.23
IUPAC Name1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene
SMILESCCCCCCCCC(Oc1ccc(Br)c(C)c1Cl)C(C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H44BrClO/c1-9-10-11-12-13-14-15-24(26(18(2)3,19(4)5)20(6)7)29-23-17-16-22(27)21(8)25(23)28/h16-20,24H,9-15H2,1-8H3
InChIKeyPESCJSGHPZSESA-UHFFFAOYSA-N
XLogP9.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 59.86
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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1-bromo-2-chloro-4-ethoxy-3-methylbenzene
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1,4-dibromo-2-chloro-3-methylbenzene
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1-(3-bromo-4-ethoxyphenyl)heptan-1-amine
CID 114752689
2-bromo-4-(1-bromoheptyl)-1-ethoxybenzene
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1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
CID 104657385
2-bromo-5-chloro-N-octan-2-ylaniline
CID 81270708
1-bromo-2-fluoro-4-(2,2,3,3-tetramethyldodecan-4-yloxymethyl)benzene
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CID 115832299

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene?
The IUPAC name of 1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene (CID 151441990) is 1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene.
What is the SMILES notation for 1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene?
The canonical SMILES for 1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene is CCCCCCCCC(Oc1ccc(Br)c(C)c1Cl)C(C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene?
The InChIKey is PESCJSGHPZSESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44BrClO/c1-9-10-11-12-13-14-15-24(26(18(2)3,19(4)5)20(6)7)29-23-17-16-22(27)21(8)25(23)28/h16-20,24H,9-15H2,1-8H3.
What are the key properties of 1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene?
1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene has a molecular weight of 487.99 g/mol, XLogP of 9.86, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-methyl-4-[2-methyl-3,3-di(propan-2-yl)dodecan-4-yl]oxybenzene is sourced from PubChem (CID 151441990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).