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

C18H19BrClNO4 — CID 168638405

IUPACmethyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(Br)c(NCC(O)CCl)c(OCc2ccccc2)c1
InChIInChI=1S/C18H19BrClNO4/c1-24-18(23)13-7-15(19)17(21-10-14(22)9-20)16(8-13)25-11-12-5-3-2-4-6-12/h2-8,14,21-22H,9-11H2,1H3
InChIKeyZXSDBRMUCOLXNO-UHFFFAOYSA-N
MW428.71 g/mol
LogP3.83
Rot. Bonds8

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

methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate (PubChem CID 168638405) has the molecular formula C18H19BrClNO4 and a molecular weight of 428.71 g/mol. Its IUPAC name is methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate
PubChem CID168638405
Molecular FormulaC18H19BrClNO4
Molecular Weight428.71 g/mol
Exact Mass427.02
IUPAC Namemethyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(Br)c(NCC(O)CCl)c(OCc2ccccc2)c1
InChIInChI=1S/C18H19BrClNO4/c1-24-18(23)13-7-15(19)17(21-10-14(22)9-20)16(8-13)25-11-12-5-3-2-4-6-12/h2-8,14,21-22H,9-11H2,1H3
InChIKeyZXSDBRMUCOLXNO-UHFFFAOYSA-N
XLogP3.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.71
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate with MolForge

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Related Compounds

methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
1-[3-[(3-chloro-2-hydroxypropyl)amino]-2-hydroxy-4-phenylmethoxyphenyl]ethanone
CID 168638947
1-chloro-3-(2-phenylmethoxyanilino)propan-2-ol
CID 168636481
methyl 4-azido-3-bromo-5-phenylmethoxybenzoate
CID 169325430
methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 18973794
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate
CID 168559553
methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate
CID 168542705
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate
CID 168603490
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate
CID 169344382

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate?
The IUPAC name of methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate (CID 168638405) is methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate?
The canonical SMILES for methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate is COC(=O)c1cc(Br)c(NCC(O)CCl)c(OCc2ccccc2)c1.
What is the InChIKey of methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate?
The InChIKey is ZXSDBRMUCOLXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO4/c1-24-18(23)13-7-15(19)17(21-10-14(22)9-20)16(8-13)25-11-12-5-3-2-4-6-12/h2-8,14,21-22H,9-11H2,1H3.
What are the key properties of methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate?
methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate has a molecular weight of 428.71 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate is sourced from PubChem (CID 168638405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).