methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

C28H27F3INO5 — CID 70985606

IUPACmethyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)OC)ccc1OC)C(=O)OCc1ccccc1I
InChIInChI=1S/C28H27F3INO5/c1-4-33(27(35)38-17-19-7-5-6-8-24(19)32)16-20-15-21(28(29,30)31)10-11-22(20)23-13-18(14-26(34)37-3)9-12-25(23)36-2/h5-13,15H,4,14,16-17H2,1-3H3
InChIKeyVCWHDDWRPTWZRO-UHFFFAOYSA-N
MW641.42 g/mol
LogP6.86
Rot. Bonds9

About methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (PubChem CID 70985606) has the molecular formula C28H27F3INO5 and a molecular weight of 641.42 g/mol. Its IUPAC name is methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
PubChem CID70985606
Molecular FormulaC28H27F3INO5
Molecular Weight641.42 g/mol
Exact Mass641.09
IUPAC Namemethyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)OC)ccc1OC)C(=O)OCc1ccccc1I
InChIInChI=1S/C28H27F3INO5/c1-4-33(27(35)38-17-19-7-5-6-8-24(19)32)16-20-15-21(28(29,30)31)10-11-22(20)23-13-18(14-26(34)37-3)9-12-25(23)36-2/h5-13,15H,4,14,16-17H2,1-3H3
InChIKeyVCWHDDWRPTWZRO-UHFFFAOYSA-N
XLogP6.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.42
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (CID 70985606) is methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)OC)ccc1OC)C(=O)OCc1ccccc1I.
What is the InChIKey of methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The InChIKey is VCWHDDWRPTWZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3INO5/c1-4-33(27(35)38-17-19-7-5-6-8-24(19)32)16-20-15-21(28(29,30)31)10-11-22(20)23-13-18(14-26(34)37-3)9-12-25(23)36-2/h5-13,15H,4,14,16-17H2,1-3H3.
What are the key properties of methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate has a molecular weight of 641.42 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 70985606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).