tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate

C31H29ClF2N2O4 — CID 126525781

IUPACtert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)cc1
InChIInChI=1S/C31H29ClF2N2O4/c1-31(2,3)40-30(39)20-9-11-22(12-10-20)35-29(38)25(17-19-7-5-4-6-8-19)36-16-15-21(18-26(36)37)27-24(33)14-13-23(32)28(27)34/h4-14,18,25H,15-17H2,1-3H3,(H,35,38)
InChIKeyVPXUBADYXCLGJI-UHFFFAOYSA-N
MW567.03 g/mol
LogP6.44
Rot. Bonds7

About tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate

tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate (PubChem CID 126525781) has the molecular formula C31H29ClF2N2O4 and a molecular weight of 567.03 g/mol. Its IUPAC name is tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate
PubChem CID126525781
Molecular FormulaC31H29ClF2N2O4
Molecular Weight567.03 g/mol
Exact Mass566.18
IUPAC Nametert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)cc1
InChIInChI=1S/C31H29ClF2N2O4/c1-31(2,3)40-30(39)20-9-11-22(12-10-20)35-29(38)25(17-19-7-5-4-6-8-19)36-16-15-21(18-26(36)37)27-24(33)14-13-23(32)28(27)34/h4-14,18,25H,15-17H2,1-3H3,(H,35,38)
InChIKeyVPXUBADYXCLGJI-UHFFFAOYSA-N
XLogP6.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.03
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate (CID 126525781) is tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)cc1.
What is the InChIKey of tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate?
The InChIKey is VPXUBADYXCLGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N2O4/c1-31(2,3)40-30(39)20-9-11-22(12-10-20)35-29(38)25(17-19-7-5-4-6-8-19)36-16-15-21(18-26(36)37)27-24(33)14-13-23(32)28(27)34/h4-14,18,25H,15-17H2,1-3H3,(H,35,38).
What are the key properties of tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate?
tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 567.03 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 126525781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).