methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate

C23H29BrO3 — CID 67485268

IUPACmethyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate
SMILESCOC(=O)c1ccc(C(CCC(C)(C)C)Oc2cc(C)c(Br)c(C)c2)cc1
InChIInChI=1S/C23H29BrO3/c1-15-13-19(14-16(2)21(15)24)27-20(11-12-23(3,4)5)17-7-9-18(10-8-17)22(25)26-6/h7-10,13-14,20H,11-12H2,1-6H3
InChIKeyDRCLYKMDBADAOT-UHFFFAOYSA-N
MW433.39 g/mol
LogP6.80
Rot. Bonds6

About methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate

methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate (PubChem CID 67485268) has the molecular formula C23H29BrO3 and a molecular weight of 433.39 g/mol. Its IUPAC name is methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate
PubChem CID67485268
Molecular FormulaC23H29BrO3
Molecular Weight433.39 g/mol
Exact Mass432.13
IUPAC Namemethyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate
SMILESCOC(=O)c1ccc(C(CCC(C)(C)C)Oc2cc(C)c(Br)c(C)c2)cc1
InChIInChI=1S/C23H29BrO3/c1-15-13-19(14-16(2)21(15)24)27-20(11-12-23(3,4)5)17-7-9-18(10-8-17)22(25)26-6/h7-10,13-14,20H,11-12H2,1-6H3
InChIKeyDRCLYKMDBADAOT-UHFFFAOYSA-N
XLogP6.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate with MolForge

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Related Compounds

methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate
CID 67485418
methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate
CID 89368906
4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide
CID 141128357
methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate
CID 107722368
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid
CID 58279712
methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
CID 86615985
methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate
CID 154721723
methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
CID 86669087
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
CID 58353931

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate?
The IUPAC name of methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate (CID 67485268) is methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate.
What is the SMILES notation for methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate?
The canonical SMILES for methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate is COC(=O)c1ccc(C(CCC(C)(C)C)Oc2cc(C)c(Br)c(C)c2)cc1.
What is the InChIKey of methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate?
The InChIKey is DRCLYKMDBADAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrO3/c1-15-13-19(14-16(2)21(15)24)27-20(11-12-23(3,4)5)17-7-9-18(10-8-17)22(25)26-6/h7-10,13-14,20H,11-12H2,1-6H3.
What are the key properties of methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate?
methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate has a molecular weight of 433.39 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-4,4-dimethylpentyl]benzoate is sourced from PubChem (CID 67485268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).