[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

C18H16BrClO5 — CID 3269803

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H16BrClO5/c1-3-24-17-14(19)8-12(9-16(17)23-2)18(22)25-10-15(21)11-4-6-13(20)7-5-11/h4-9H,3,10H2,1-2H3
InChIKeyNSQWFCCXSNSRBA-UHFFFAOYSA-N
MW427.68 g/mol
LogP4.55
Rot. Bonds7

About [2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 3269803) has the molecular formula C18H16BrClO5 and a molecular weight of 427.68 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID3269803
Molecular FormulaC18H16BrClO5
Molecular Weight427.68 g/mol
Exact Mass425.99
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H16BrClO5/c1-3-24-17-14(19)8-12(9-16(17)23-2)18(22)25-10-15(21)11-4-6-13(20)7-5-11/h4-9H,3,10H2,1-2H3
InChIKeyNSQWFCCXSNSRBA-UHFFFAOYSA-N
XLogP4.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.68
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863446
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate
CID 3931709
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848070
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 4025774
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848079
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634730
(2-oxo-2-piperidin-1-ylethyl) 3-bromo-4-ethoxy-5-methoxybenzoate
CID 55324785
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761
[2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate
CID 126371683
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2287210

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 3269803) is [2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is NSQWFCCXSNSRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClO5/c1-3-24-17-14(19)8-12(9-16(17)23-2)18(22)25-10-15(21)11-4-6-13(20)7-5-11/h4-9H,3,10H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 427.68 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 3269803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).