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

C26H28F2N2O4 — CID 130255360

IUPACethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate
SMILESC=NC1(C(=O)OCC)C(c2ccc(C(=O)C(C)(C)NC(=O)c3c(F)cccc3F)cc2)C1(C)C
InChIInChI=1S/C26H28F2N2O4/c1-7-34-23(33)26(29-6)20(24(26,2)3)15-11-13-16(14-12-15)21(31)25(4,5)30-22(32)19-17(27)9-8-10-18(19)28/h8-14,20H,6-7H2,1-5H3,(H,30,32)
InChIKeyLWCFBQXFPDPPKQ-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.48
Rot. Bonds8

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

ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate (PubChem CID 130255360) has the molecular formula C26H28F2N2O4 and a molecular weight of 470.52 g/mol. Its IUPAC name is ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate
PubChem CID130255360
Molecular FormulaC26H28F2N2O4
Molecular Weight470.52 g/mol
Exact Mass470.20
IUPAC Nameethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate
SMILESC=NC1(C(=O)OCC)C(c2ccc(C(=O)C(C)(C)NC(=O)c3c(F)cccc3F)cc2)C1(C)C
InChIInChI=1S/C26H28F2N2O4/c1-7-34-23(33)26(29-6)20(24(26,2)3)15-11-13-16(14-12-15)21(31)25(4,5)30-22(32)19-17(27)9-8-10-18(19)28/h8-14,20H,6-7H2,1-5H3,(H,30,32)
InChIKeyLWCFBQXFPDPPKQ-UHFFFAOYSA-N
XLogP4.48
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate (CID 130255360) is ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate is C=NC1(C(=O)OCC)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]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate?
The InChIKey is LWCFBQXFPDPPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O4/c1-7-34-23(33)26(29-6)20(24(26,2)3)15-11-13-16(14-12-15)21(31)25(4,5)30-22(32)19-17(27)9-8-10-18(19)28/h8-14,20H,6-7H2,1-5H3,(H,30,32).
What are the key properties of ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate?
ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2,2-dimethyl-1-(methylideneamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 130255360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).