methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate

C31H26N2O5 — CID 68980144

IUPACmethyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(NC(=O)CCC(=O)c3ccc4c(c3)CCO4)nc(-c3ccccc3)c2)c1
InChIInChI=1S/C31H26N2O5/c1-37-31(36)24-9-5-8-21(16-24)25-18-26(20-6-3-2-4-7-20)32-29(19-25)33-30(35)13-11-27(34)22-10-12-28-23(17-22)14-15-38-28/h2-10,12,16-19H,11,13-15H2,1H3,(H,32,33,35)
InChIKeyJCSIRDDOPWKXKC-UHFFFAOYSA-N
MW506.56 g/mol
LogP5.74
Rot. Bonds8

About methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate

methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate (PubChem CID 68980144) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate
PubChem CID68980144
Molecular FormulaC31H26N2O5
Molecular Weight506.56 g/mol
Exact Mass506.18
IUPAC Namemethyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(NC(=O)CCC(=O)c3ccc4c(c3)CCO4)nc(-c3ccccc3)c2)c1
InChIInChI=1S/C31H26N2O5/c1-37-31(36)24-9-5-8-21(16-24)25-18-26(20-6-3-2-4-7-20)32-29(19-25)33-30(35)13-11-27(34)22-10-12-28-23(17-22)14-15-38-28/h2-10,12,16-19H,11,13-15H2,1H3,(H,32,33,35)
InChIKeyJCSIRDDOPWKXKC-UHFFFAOYSA-N
XLogP5.74
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate?
The IUPAC name of methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate (CID 68980144) is methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate?
The canonical SMILES for methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate is COC(=O)c1cccc(-c2cc(NC(=O)CCC(=O)c3ccc4c(c3)CCO4)nc(-c3ccccc3)c2)c1.
What is the InChIKey of methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate?
The InChIKey is JCSIRDDOPWKXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5/c1-37-31(36)24-9-5-8-21(16-24)25-18-26(20-6-3-2-4-7-20)32-29(19-25)33-30(35)13-11-27(34)22-10-12-28-23(17-22)14-15-38-28/h2-10,12,16-19H,11,13-15H2,1H3,(H,32,33,35).
What are the key properties of methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate?
methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate has a molecular weight of 506.56 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-4-oxobutanoyl]amino]-6-phenyl-4-pyridinyl]benzoate is sourced from PubChem (CID 68980144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).