ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate

C26H29F2NO4 — CID 130347042

IUPACethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C)C(c2ccc(C(=O)C(C)(C)NC(=O)c3c(F)cccc3F)cc2)C1(C)C
InChIInChI=1S/C26H29F2NO4/c1-7-33-23(32)26(6)20(24(26,2)3)15-11-13-16(14-12-15)21(30)25(4,5)29-22(31)19-17(27)9-8-10-18(19)28/h8-14,20H,7H2,1-6H3,(H,29,31)
InChIKeyJBVVTMIXPLQIHO-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.05
Rot. Bonds7

About ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate

ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate (PubChem CID 130347042) has the molecular formula C26H29F2NO4 and a molecular weight of 457.52 g/mol. Its IUPAC name is ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate
PubChem CID130347042
Molecular FormulaC26H29F2NO4
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Nameethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C)C(c2ccc(C(=O)C(C)(C)NC(=O)c3c(F)cccc3F)cc2)C1(C)C
InChIInChI=1S/C26H29F2NO4/c1-7-33-23(32)26(6)20(24(26,2)3)15-11-13-16(14-12-15)21(30)25(4,5)29-22(31)19-17(27)9-8-10-18(19)28/h8-14,20H,7H2,1-6H3,(H,29,31)
InChIKeyJBVVTMIXPLQIHO-UHFFFAOYSA-N
XLogP5.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate (CID 130347042) is ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate is CCOC(=O)C1(C)C(c2ccc(C(=O)C(C)(C)NC(=O)c3c(F)cccc3F)cc2)C1(C)C.
What is the InChIKey of ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate?
The InChIKey is JBVVTMIXPLQIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2NO4/c1-7-33-23(32)26(6)20(24(26,2)3)15-11-13-16(14-12-15)21(30)25(4,5)29-22(31)19-17(27)9-8-10-18(19)28/h8-14,20H,7H2,1-6H3,(H,29,31).
What are the key properties of ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate?
ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate has a molecular weight of 457.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-1,2,2-trimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 130347042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).