2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate

C29H24Br2O6 — CID 67878013

IUPAC2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
SMILESCOC(=O)c1ccccc1COc1cccc(Br)c1.O=C(O)c1ccccc1COc1cccc(Br)c1
InChIInChI=1S/C15H13BrO3.C14H11BrO3/c1-18-15(17)14-8-3-2-5-11(14)10-19-13-7-4-6-12(16)9-13;15-11-5-3-6-12(8-11)18-9-10-4-1-2-7-13(10)14(16)17/h2-9H,10H2,1H3;1-8H,9H2,(H,16,17)
InChIKeyFASXTIUDVCAGFA-UHFFFAOYSA-N
MW628.31 g/mol
LogP7.54
Rot. Bonds8

About 2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate

2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate (PubChem CID 67878013) has the molecular formula C29H24Br2O6 and a molecular weight of 628.31 g/mol. Its IUPAC name is 2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate.

Molecular Properties

Compound Name2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
PubChem CID67878013
Molecular FormulaC29H24Br2O6
Molecular Weight628.31 g/mol
Exact Mass625.99
IUPAC Name2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
SMILESCOC(=O)c1ccccc1COc1cccc(Br)c1.O=C(O)c1ccccc1COc1cccc(Br)c1
InChIInChI=1S/C15H13BrO3.C14H11BrO3/c1-18-15(17)14-8-3-2-5-11(14)10-19-13-7-4-6-12(16)9-13;15-11-5-3-6-12(8-11)18-9-10-4-1-2-7-13(10)14(16)17/h2-9H,10H2,1H3;1-8H,9H2,(H,16,17)
InChIKeyFASXTIUDVCAGFA-UHFFFAOYSA-N
XLogP7.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.31
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970
methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate
CID 82976044
2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid
CID 91863774
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
2-[(2-methoxycarbonylphenoxy)methyl]benzoic acid
CID 70197769
2-[(3-acetylphenoxy)methyl]benzoic acid
CID 43473132
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid
CID 160711335
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
CID 22687325
2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid
CID 83233799
methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241464
methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate?
The IUPAC name of 2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate (CID 67878013) is 2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate.
What is the SMILES notation for 2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate?
The canonical SMILES for 2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate is COC(=O)c1ccccc1COc1cccc(Br)c1.O=C(O)c1ccccc1COc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate?
The InChIKey is FASXTIUDVCAGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3.C14H11BrO3/c1-18-15(17)14-8-3-2-5-11(14)10-19-13-7-4-6-12(16)9-13;15-11-5-3-6-12(8-11)18-9-10-4-1-2-7-13(10)14(16)17/h2-9H,10H2,1H3;1-8H,9H2,(H,16,17).
What are the key properties of 2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate?
2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate has a molecular weight of 628.31 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate is sourced from PubChem (CID 67878013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).