[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate

C20H21BrClNO7 — CID 4051390

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1cc(OC)c(OC)c(OC)c1Br
InChIInChI=1S/C20H21BrClNO7/c1-10(19(24)23-13-8-11(22)6-7-14(13)26-2)30-20(25)12-9-15(27-3)17(28-4)18(29-5)16(12)21/h6-10H,1-5H3,(H,23,24)
InChIKeyFKWLRHNXGWVQPO-UHFFFAOYSA-N
MW502.75 g/mol
LogP4.32
Rot. Bonds8

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate (PubChem CID 4051390) has the molecular formula C20H21BrClNO7 and a molecular weight of 502.75 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate
PubChem CID4051390
Molecular FormulaC20H21BrClNO7
Molecular Weight502.75 g/mol
Exact Mass501.02
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1cc(OC)c(OC)c(OC)c1Br
InChIInChI=1S/C20H21BrClNO7/c1-10(19(24)23-13-8-11(22)6-7-14(13)26-2)30-20(25)12-9-15(27-3)17(28-4)18(29-5)16(12)21/h6-10H,1-5H3,(H,23,24)
InChIKeyFKWLRHNXGWVQPO-UHFFFAOYSA-N
XLogP4.32
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.75
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate
CID 3656174
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953599
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 16505344
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228551
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468159

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate (CID 4051390) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1cc(OC)c(OC)c(OC)c1Br.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate?
The InChIKey is FKWLRHNXGWVQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO7/c1-10(19(24)23-13-8-11(22)6-7-14(13)26-2)30-20(25)12-9-15(27-3)17(28-4)18(29-5)16(12)21/h6-10H,1-5H3,(H,23,24).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate has a molecular weight of 502.75 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 4051390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).