methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate

C19H20N2O4 — CID 170494480

IUPACmethyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C=CCCNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C19H20N2O4/c1-24-18(22)17-12-7-11-16(21-17)10-5-6-13-20-19(23)25-14-15-8-3-2-4-9-15/h2-5,7-12H,6,13-14H2,1H3,(H,20,23)
InChIKeyMOWTVMFTKAAXBS-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.20
Rot. Bonds7

About methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate

methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate (PubChem CID 170494480) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate
PubChem CID170494480
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C=CCCNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C19H20N2O4/c1-24-18(22)17-12-7-11-16(21-17)10-5-6-13-20-19(23)25-14-15-8-3-2-4-9-15/h2-5,7-12H,6,13-14H2,1H3,(H,20,23)
InChIKeyMOWTVMFTKAAXBS-UHFFFAOYSA-N
XLogP3.20
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate (CID 170494480) is methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate is COC(=O)c1cccc(C=CCCNC(=O)OCc2ccccc2)n1.
What is the InChIKey of methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate?
The InChIKey is MOWTVMFTKAAXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-24-18(22)17-12-7-11-16(21-17)10-5-6-13-20-19(23)25-14-15-8-3-2-4-9-15/h2-5,7-12H,6,13-14H2,1H3,(H,20,23).
What are the key properties of methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate?
methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate is sourced from PubChem (CID 170494480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).