dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate

C17H15BrO5 — CID 66906596

IUPACdimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(OCc2cccc(Br)c2)c1C(=O)OC
InChIInChI=1S/C17H15BrO5/c1-21-16(19)13-7-4-8-14(15(13)17(20)22-2)23-10-11-5-3-6-12(18)9-11/h3-9H,10H2,1-2H3
InChIKeyLPRLNIGSOGLZFI-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.60
Rot. Bonds5

About dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate

dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate (PubChem CID 66906596) has the molecular formula C17H15BrO5 and a molecular weight of 379.21 g/mol. Its IUPAC name is dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
PubChem CID66906596
Molecular FormulaC17H15BrO5
Molecular Weight379.21 g/mol
Exact Mass378.01
IUPAC Namedimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(OCc2cccc(Br)c2)c1C(=O)OC
InChIInChI=1S/C17H15BrO5/c1-21-16(19)13-7-4-8-14(15(13)17(20)22-2)23-10-11-5-3-6-12(18)9-11/h3-9H,10H2,1-2H3
InChIKeyLPRLNIGSOGLZFI-UHFFFAOYSA-N
XLogP3.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-2-[(3-bromophenyl)methoxy]benzoate
CID 82831709
2-[(3-bromophenyl)methoxy]-N-methoxybenzamide
CID 33104537
dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid
CID 67336513
dimethyl 3,4-bis[(3-hydroxyphenyl)methoxy]benzene-1,2-dicarboxylate
CID 139783928
methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241464
methyl 3-bromo-8-phenylmethoxynaphthalene-1-carboxylate
CID 172528451
dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate
CID 130178407
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid
CID 10270297
2-[(3-bromophenyl)methoxy]-N-(4-fluorophenyl)benzamide
CID 16547793

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate (CID 66906596) is dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate is COC(=O)c1cccc(OCc2cccc(Br)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate?
The InChIKey is LPRLNIGSOGLZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5/c1-21-16(19)13-7-4-8-14(15(13)17(20)22-2)23-10-11-5-3-6-12(18)9-11/h3-9H,10H2,1-2H3.
What are the key properties of dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate?
dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate has a molecular weight of 379.21 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 66906596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).