(4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate

C17H15BrO5 — CID 2637273

IUPAC(4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2cc(OC)ccc2Br)cc1
InChIInChI=1S/C17H15BrO5/c1-21-13-7-8-15(18)14(9-13)17(20)23-10-11-3-5-12(6-4-11)16(19)22-2/h3-9H,10H2,1-2H3
InChIKeyPQXRYHUTRIZKFY-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.60
Rot. Bonds5

About (4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate

(4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate (PubChem CID 2637273) has the molecular formula C17H15BrO5 and a molecular weight of 379.21 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate
PubChem CID2637273
Molecular FormulaC17H15BrO5
Molecular Weight379.21 g/mol
Exact Mass378.01
IUPAC Name(4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2cc(OC)ccc2Br)cc1
InChIInChI=1S/C17H15BrO5/c1-21-13-7-8-15(18)14(9-13)17(20)23-10-11-3-5-12(6-4-11)16(19)22-2/h3-9H,10H2,1-2H3
InChIKeyPQXRYHUTRIZKFY-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

ethyl 2-bromo-5-methoxybenzoate
CID 43389585
(4-bromophenyl)methyl 2,5-dimethoxybenzoate
CID 43024000
(4-methoxycarbonylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2488136
(4-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 61321680
(4-methoxycarbonylphenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 895058
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
2-bromo-N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-methoxybenzohydrazide
CID 2461548
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
2-bromo-5-methoxy-N-phenylmethoxybenzamide
CID 41248162
[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate (CID 2637273) is (4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate is COC(=O)c1ccc(COC(=O)c2cc(OC)ccc2Br)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate?
The InChIKey is PQXRYHUTRIZKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5/c1-21-13-7-8-15(18)14(9-13)17(20)23-10-11-3-5-12(6-4-11)16(19)22-2/h3-9H,10H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate?
(4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate 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 (4-methoxycarbonylphenyl)methyl 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2637273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).