methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate

C17H17BrO5 — CID 164681646

IUPACmethyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OCc2ccccc2)c1Br
InChIInChI=1S/C17H17BrO5/c1-20-13-9-12(17(19)22-3)14(18)16(15(13)21-2)23-10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyBKJHHUVUZHWXJC-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.83
Rot. Bonds6

About methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate

methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate (PubChem CID 164681646) has the molecular formula C17H17BrO5 and a molecular weight of 381.22 g/mol. Its IUPAC name is methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
PubChem CID164681646
Molecular FormulaC17H17BrO5
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Namemethyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OCc2ccccc2)c1Br
InChIInChI=1S/C17H17BrO5/c1-20-13-9-12(17(19)22-3)14(18)16(15(13)21-2)23-10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyBKJHHUVUZHWXJC-UHFFFAOYSA-N
XLogP3.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate
CID 14815298
methyl 2,4-dibromo-3,5-dimethoxybenzoate
CID 165356918
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
1-(1,4,6,8-tetramethoxy-5-phenylmethoxynaphthalen-2-yl)ethanone
CID 11596386
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
methyl 1-phenyl-4-phenylmethoxynaphthalene-2-carboxylate
CID 147669047
(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 155486743

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate?
The IUPAC name of methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate (CID 164681646) is methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate.
What is the SMILES notation for methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate?
The canonical SMILES for methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate is COC(=O)c1cc(OC)c(OC)c(OCc2ccccc2)c1Br.
What is the InChIKey of methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate?
The InChIKey is BKJHHUVUZHWXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO5/c1-20-13-9-12(17(19)22-3)14(18)16(15(13)21-2)23-10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3.
What are the key properties of methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate?
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate has a molecular weight of 381.22 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate is sourced from PubChem (CID 164681646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).