2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid

C15H18Br2O3 — CID 10135986

IUPAC2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(OCC2CCCCC2)c(Br)c1
InChIInChI=1S/C15H18Br2O3/c16-12-6-11(8-14(18)19)7-13(17)15(12)20-9-10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2,(H,18,19)
InChIKeyBNBWGVDBRHRJFJ-UHFFFAOYSA-N
MW406.11 g/mol
LogP4.80
Rot. Bonds5

About 2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid

2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid (PubChem CID 10135986) has the molecular formula C15H18Br2O3 and a molecular weight of 406.11 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid
PubChem CID10135986
Molecular FormulaC15H18Br2O3
Molecular Weight406.11 g/mol
Exact Mass403.96
IUPAC Name2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(OCC2CCCCC2)c(Br)c1
InChIInChI=1S/C15H18Br2O3/c16-12-6-11(8-14(18)19)7-13(17)15(12)20-9-10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2,(H,18,19)
InChIKeyBNBWGVDBRHRJFJ-UHFFFAOYSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.11
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Bromoxynil octanoate
CID 15533
3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenylacetic acid
CID 9933119
3,5-Dibromo-4-(3-Isopropyl-Phenoxy)benzoic Acid
CID 10456830
3-{3,5-Dibromo-4-[(3-methylphenyl)methoxy]phenyl}propanoic acid
CID 10113366
3-{3,5-Dibromo-4-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
2-[3,5-Dibromo-4-(hexyloxy)phenyl]acetic acid
CID 11153607
3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic Acid
CID 11247142
3-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]propanoic Acid
CID 11281247
3-[3,5-Dibromo-4-(hexyloxy)phenyl]propanoic acid
CID 11350323
2-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]acetic Acid
CID 11463526
3-{3,5-Dibromo-4-[(3-bromophenyl)methoxy]phenyl}propanoic acid
CID 16730429
3-{3,5-Dibromo-4-[(2-methylphenyl)methoxy]phenyl}propanoic acid
CID 23648093

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid (CID 10135986) is 2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid is O=C(O)Cc1cc(Br)c(OCC2CCCCC2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid?
The InChIKey is BNBWGVDBRHRJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2O3/c16-12-6-11(8-14(18)19)7-13(17)15(12)20-9-10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2,(H,18,19).
What are the key properties of 2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid?
2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid has a molecular weight of 406.11 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic acid is sourced from PubChem (CID 10135986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).