ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate

C20H22INO4 — CID 55879116

IUPACethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cccc(C)c1I)c1cccc(OC)c1
InChIInChI=1S/C20H22INO4/c1-4-26-18(23)12-17(14-8-6-9-15(11-14)25-3)22-20(24)16-10-5-7-13(2)19(16)21/h5-11,17H,4,12H2,1-3H3,(H,22,24)
InChIKeyRDBIWRZWOXLDTL-UHFFFAOYSA-N
MW467.30 g/mol
LogP4.03
Rot. Bonds7

About ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate

ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate (PubChem CID 55879116) has the molecular formula C20H22INO4 and a molecular weight of 467.30 g/mol. Its IUPAC name is ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
PubChem CID55879116
Molecular FormulaC20H22INO4
Molecular Weight467.30 g/mol
Exact Mass467.06
IUPAC Nameethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1cccc(C)c1I)c1cccc(OC)c1
InChIInChI=1S/C20H22INO4/c1-4-26-18(23)12-17(14-8-6-9-15(11-14)25-3)22-20(24)16-10-5-7-13(2)19(16)21/h5-11,17H,4,12H2,1-3H3,(H,22,24)
InChIKeyRDBIWRZWOXLDTL-UHFFFAOYSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-methoxyphenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 4042935
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
ethyl 3-(3-methoxyphenyl)-3-[(4-pyrrol-1-ylbenzoyl)amino]propanoate
CID 55879744
ethyl 3-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55879747
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55876804
ethyl 3-[2-(methanesulfonamido)propanoylamino]-3-(3-methoxyphenyl)propanoate
CID 47926217
ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55876426
ethyl 2-[(2-iodo-3-methylbenzoyl)amino]acetate
CID 47329540
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878599
ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878610

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate (CID 55879116) is ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)c1cccc(C)c1I)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
The InChIKey is RDBIWRZWOXLDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22INO4/c1-4-26-18(23)12-17(14-8-6-9-15(11-14)25-3)22-20(24)16-10-5-7-13(2)19(16)21/h5-11,17H,4,12H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate has a molecular weight of 467.30 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 55879116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).