methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate

C19H18BrF2NO5 — CID 55761802

IUPACmethyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(OC)c(OC(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrF2NO5/c1-26-15-8-5-12(9-16(15)28-19(21)22)18(25)23-14(10-17(24)27-2)11-3-6-13(20)7-4-11/h3-9,14,19H,10H2,1-2H3,(H,23,25)
InChIKeyXOBHIBFDRHNZOS-UHFFFAOYSA-N
MW458.26 g/mol
LogP4.09
Rot. Bonds8

About methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate

methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate (PubChem CID 55761802) has the molecular formula C19H18BrF2NO5 and a molecular weight of 458.26 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate
PubChem CID55761802
Molecular FormulaC19H18BrF2NO5
Molecular Weight458.26 g/mol
Exact Mass457.03
IUPAC Namemethyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(OC)c(OC(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrF2NO5/c1-26-15-8-5-12(9-16(15)28-19(21)22)18(25)23-14(10-17(24)27-2)11-3-6-13(20)7-4-11/h3-9,14,19H,10H2,1-2H3,(H,23,25)
InChIKeyXOBHIBFDRHNZOS-UHFFFAOYSA-N
XLogP4.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.26
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
N-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
methyl 3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoate
CID 17439253
methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
CID 51284399
methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119274269
methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 17425922
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 6988874
4-bromo-N'-[3-(difluoromethoxy)-4-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide
CID 55738000
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate
CID 46597144
methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 55776227
3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 4020032

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate (CID 55761802) is methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate is COC(=O)CC(NC(=O)c1ccc(OC)c(OC(F)F)c1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate?
The InChIKey is XOBHIBFDRHNZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2NO5/c1-26-15-8-5-12(9-16(15)28-19(21)22)18(25)23-14(10-17(24)27-2)11-3-6-13(20)7-4-11/h3-9,14,19H,10H2,1-2H3,(H,23,25).
What are the key properties of methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate?
methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate has a molecular weight of 458.26 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate is sourced from PubChem (CID 55761802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).