methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate

C12H15BrClNO4 — CID 168637723

IUPACmethyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(NCC(O)CCl)cc1OC
InChIInChI=1S/C12H15BrClNO4/c1-18-11-4-10(15-6-7(16)5-14)9(13)3-8(11)12(17)19-2/h3-4,7,15-16H,5-6H2,1-2H3
InChIKeyZEHSUDGGWVWWDU-UHFFFAOYSA-N
MW352.61 g/mol
LogP2.26
Rot. Bonds6

About methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate

methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate (PubChem CID 168637723) has the molecular formula C12H15BrClNO4 and a molecular weight of 352.61 g/mol. Its IUPAC name is methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
PubChem CID168637723
Molecular FormulaC12H15BrClNO4
Molecular Weight352.61 g/mol
Exact Mass350.99
IUPAC Namemethyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(NCC(O)CCl)cc1OC
InChIInChI=1S/C12H15BrClNO4/c1-18-11-4-10(15-6-7(16)5-14)9(13)3-8(11)12(17)19-2/h3-4,7,15-16H,5-6H2,1-2H3
InChIKeyZEHSUDGGWVWWDU-UHFFFAOYSA-N
XLogP2.26
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.61
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4,5-diethoxybenzoate
CID 168640097
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-dimethoxybenzenecarbothioamide
CID 168640651
methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate
CID 168593933
methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate
CID 168639740
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
CID 168636571
methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
CID 169338794
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
CID 168639894
1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol
CID 168636569
methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate
CID 168637947

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate?
The IUPAC name of methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate (CID 168637723) is methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate?
The canonical SMILES for methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate is COC(=O)c1cc(Br)c(NCC(O)CCl)cc1OC.
What is the InChIKey of methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate?
The InChIKey is ZEHSUDGGWVWWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO4/c1-18-11-4-10(15-6-7(16)5-14)9(13)3-8(11)12(17)19-2/h3-4,7,15-16H,5-6H2,1-2H3.
What are the key properties of methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate?
methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate has a molecular weight of 352.61 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate is sourced from PubChem (CID 168637723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).