ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate

C18H19BrO4 — CID 58334561

IUPACethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate
SMILESCCOC(=O)c1cc(OCc2ccc(OC)cc2)c(C)cc1Br
InChIInChI=1S/C18H19BrO4/c1-4-22-18(20)15-10-17(12(2)9-16(15)19)23-11-13-5-7-14(21-3)8-6-13/h5-10H,4,11H2,1-3H3
InChIKeyKDBSRHPGGMSLSF-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.52
Rot. Bonds6

About ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate

ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate (PubChem CID 58334561) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate
PubChem CID58334561
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Nameethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate
SMILESCCOC(=O)c1cc(OCc2ccc(OC)cc2)c(C)cc1Br
InChIInChI=1S/C18H19BrO4/c1-4-22-18(20)15-10-17(12(2)9-16(15)19)23-11-13-5-7-14(21-3)8-6-13/h5-10H,4,11H2,1-3H3
InChIKeyKDBSRHPGGMSLSF-UHFFFAOYSA-N
XLogP4.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-[(4-methoxyphenyl)methoxy]-5-methylaniline
CID 137378485
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
methyl 2-bromo-5-butoxy-4-methylbenzoate
CID 170777712
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
CID 91879101
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate?
The IUPAC name of ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate (CID 58334561) is ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate.
What is the SMILES notation for ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate?
The canonical SMILES for ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate is CCOC(=O)c1cc(OCc2ccc(OC)cc2)c(C)cc1Br.
What is the InChIKey of ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate?
The InChIKey is KDBSRHPGGMSLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-4-22-18(20)15-10-17(12(2)9-16(15)19)23-11-13-5-7-14(21-3)8-6-13/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate?
ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate has a molecular weight of 379.25 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate is sourced from PubChem (CID 58334561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).