methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate

C20H21BrClNO5 — CID 55369862

IUPACmethyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCCOc1c(Br)cc(C(=O)NC(CC(=O)OC)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H21BrClNO5/c1-4-28-19-15(21)9-13(10-17(19)26-2)20(25)23-16(11-18(24)27-3)12-5-7-14(22)8-6-12/h5-10,16H,4,11H2,1-3H3,(H,23,25)
InChIKeyIYFVJGFTAVSMBG-UHFFFAOYSA-N
MW470.75 g/mol
LogP4.54
Rot. Bonds8

About methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate

methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate (PubChem CID 55369862) has the molecular formula C20H21BrClNO5 and a molecular weight of 470.75 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
PubChem CID55369862
Molecular FormulaC20H21BrClNO5
Molecular Weight470.75 g/mol
Exact Mass469.03
IUPAC Namemethyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCCOc1c(Br)cc(C(=O)NC(CC(=O)OC)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H21BrClNO5/c1-4-28-19-15(21)9-13(10-17(19)26-2)20(25)23-16(11-18(24)27-3)12-5-7-14(22)8-6-12/h5-10,16H,4,11H2,1-3H3,(H,23,25)
InChIKeyIYFVJGFTAVSMBG-UHFFFAOYSA-N
XLogP4.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.75
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-phenyl-3-[(3,4,5-triethoxybenzoyl)amino]propanoate
CID 46483385
methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369954
methyl (3S)-3-(4-chlorophenyl)-3-[(2-methoxybenzoyl)amino]propanoate
CID 40813309
methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 55776227
methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439318
3-bromo-4-ethoxy-N-(4-iodophenyl)-5-methoxybenzamide
CID 3348893
[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 3269803
methyl 3-(4-bromophenyl)-3-[(5-chloro-2-hydroxybenzoyl)amino]propanoate
CID 68869406
3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate
CID 3434249
N-(2-amino-2-phenylethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119527394
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-2-cyclopropylacetic acid
CID 119213204

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate (CID 55369862) is methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate is CCOc1c(Br)cc(C(=O)NC(CC(=O)OC)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is IYFVJGFTAVSMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO5/c1-4-28-19-15(21)9-13(10-17(19)26-2)20(25)23-16(11-18(24)27-3)12-5-7-14(22)8-6-12/h5-10,16H,4,11H2,1-3H3,(H,23,25).
What are the key properties of methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate?
methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 470.75 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 55369862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).