ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate

C24H28BrNO4 — CID 58149020

IUPACethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(Br)cc2CN(CC)C(=O)C2CC2)c1
InChIInChI=1S/C24H28BrNO4/c1-4-26(24(28)17-7-8-17)15-18-14-19(25)9-10-20(18)21-12-16(6-11-22(21)29-3)13-23(27)30-5-2/h6,9-12,14,17H,4-5,7-8,13,15H2,1-3H3
InChIKeyPNTPVRGSYFSXNA-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.99
Rot. Bonds9

About ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate

ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate (PubChem CID 58149020) has the molecular formula C24H28BrNO4 and a molecular weight of 474.40 g/mol. Its IUPAC name is ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate
PubChem CID58149020
Molecular FormulaC24H28BrNO4
Molecular Weight474.40 g/mol
Exact Mass473.12
IUPAC Nameethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(Br)cc2CN(CC)C(=O)C2CC2)c1
InChIInChI=1S/C24H28BrNO4/c1-4-26(24(28)17-7-8-17)15-18-14-19(25)9-10-20(18)21-12-16(6-11-22(21)29-3)13-23(27)30-5-2/h6,9-12,14,17H,4-5,7-8,13,15H2,1-3H3
InChIKeyPNTPVRGSYFSXNA-UHFFFAOYSA-N
XLogP4.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148955
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CID 54672888
ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate
CID 68639860
ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate
CID 58149305
ethyl 2-[3-[4-[(4-chlorobenzoyl)amino]-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
CID 58288521
ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66605234
ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
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ethyl 2-[3-[3-[[acetyl(ethyl)amino]methyl]quinolin-2-yl]-4-methoxyphenyl]acetate
CID 58579971
N-ethyl-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 141371737
ethyl 2-[3-[2-[[ethyl(propanoyl)amino]methyl]quinolin-3-yl]-4-methoxyphenyl]acetate
CID 58579958
methyl 2-[3-[4-bromo-2-[[ethyl(methoxycarbonyl)amino]methyl]phenoxy]-4-methoxyphenyl]acetate
CID 58288526
ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate
CID 143966231

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate (CID 58149020) is ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(Br)cc2CN(CC)C(=O)C2CC2)c1.
What is the InChIKey of ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate?
The InChIKey is PNTPVRGSYFSXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO4/c1-4-26(24(28)17-7-8-17)15-18-14-19(25)9-10-20(18)21-12-16(6-11-22(21)29-3)13-23(27)30-5-2/h6,9-12,14,17H,4-5,7-8,13,15H2,1-3H3.
What are the key properties of ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate has a molecular weight of 474.40 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 58149020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).