[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate

C18H17BrClNO5 — CID 16524618

IUPAC[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
SMILESCOc1cc(NC(=O)C(C)OC(=O)c2cc(Br)ccc2Cl)cc(OC)c1
InChIInChI=1S/C18H17BrClNO5/c1-10(26-18(23)15-6-11(19)4-5-16(15)20)17(22)21-12-7-13(24-2)9-14(8-12)25-3/h4-10H,1-3H3,(H,21,22)
InChIKeyAAGWFADCDAIWFW-UHFFFAOYSA-N
MW442.69 g/mol
LogP4.30
Rot. Bonds6

About [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate

[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate (PubChem CID 16524618) has the molecular formula C18H17BrClNO5 and a molecular weight of 442.69 g/mol. Its IUPAC name is [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
PubChem CID16524618
Molecular FormulaC18H17BrClNO5
Molecular Weight442.69 g/mol
Exact Mass441.00
IUPAC Name[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
SMILESCOc1cc(NC(=O)C(C)OC(=O)c2cc(Br)ccc2Cl)cc(OC)c1
InChIInChI=1S/C18H17BrClNO5/c1-10(26-18(23)15-6-11(19)4-5-16(15)20)17(22)21-12-7-13(24-2)9-14(8-12)25-3/h4-10H,1-3H3,(H,21,22)
InChIKeyAAGWFADCDAIWFW-UHFFFAOYSA-N
XLogP4.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.69
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7950575
[1-(carbamoylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524612
2-(4-bromophenoxy)-N-(3,5-dimethoxyphenyl)propanamide
CID 2953803
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149266
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149241
[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365616
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762575
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738388
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate (CID 16524618) is [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate is COc1cc(NC(=O)C(C)OC(=O)c2cc(Br)ccc2Cl)cc(OC)c1.
What is the InChIKey of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
The InChIKey is AAGWFADCDAIWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO5/c1-10(26-18(23)15-6-11(19)4-5-16(15)20)17(22)21-12-7-13(24-2)9-14(8-12)25-3/h4-10H,1-3H3,(H,21,22).
What are the key properties of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate?
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate has a molecular weight of 442.69 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 16524618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).