[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate

C19H28BrNO5 — CID 56640944

IUPAC[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(Br)c(CCNC(=O)OC(C)(C)C)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C19H28BrNO5/c1-18(2,3)16(22)25-15-10-12(13(20)11-14(15)24-7)8-9-21-17(23)26-19(4,5)6/h10-11H,8-9H2,1-7H3,(H,21,23)
InChIKeyHPMOAXITQIWHSS-UHFFFAOYSA-N
MW430.34 g/mol
LogP4.48
Rot. Bonds5

About [4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate

[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 56640944) has the molecular formula C19H28BrNO5 and a molecular weight of 430.34 g/mol. Its IUPAC name is [4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate
PubChem CID56640944
Molecular FormulaC19H28BrNO5
Molecular Weight430.34 g/mol
Exact Mass429.12
IUPAC Name[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(Br)c(CCNC(=O)OC(C)(C)C)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C19H28BrNO5/c1-18(2,3)16(22)25-15-10-12(13(20)11-14(15)24-7)8-9-21-17(23)26-19(4,5)6/h10-11H,8-9H2,1-7H3,(H,21,23)
InChIKeyHPMOAXITQIWHSS-UHFFFAOYSA-N
XLogP4.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883831
tert-butyl N-[2-(3-bromonaphthalen-2-yl)ethyl]carbamate
CID 142472839
tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate
CID 11420477
tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24551284
methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate
CID 101093576
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-difluorobenzamide
CID 9247147
[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate
CID 168944732
tert-butyl N-[2-(2-acetyl-5-hydroxy-4-methoxyphenyl)ethyl]carbamate
CID 167345934
tert-butyl N-[2-(3,4-dimethoxy-2-methylphenyl)ethyl]carbamate
CID 142979716
tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate
CID 168944888
(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 27447138
tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate
CID 176633140

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate (CID 56640944) is [4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate is COc1cc(Br)c(CCNC(=O)OC(C)(C)C)cc1OC(=O)C(C)(C)C.
What is the InChIKey of [4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is HPMOAXITQIWHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO5/c1-18(2,3)16(22)25-15-10-12(13(20)11-14(15)24-7)8-9-21-17(23)26-19(4,5)6/h10-11H,8-9H2,1-7H3,(H,21,23).
What are the key properties of [4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate?
[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 430.34 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 56640944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).