methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate

C23H24N2O3 — CID 162685517

IUPACmethyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate
SMILESC=C(CNc1cc(-c2ccc(C(C)C)cc2)c2c(c1C#N)CCO2)C(=O)OC
InChIInChI=1S/C23H24N2O3/c1-14(2)16-5-7-17(8-6-16)19-11-21(25-13-15(3)23(26)27-4)20(12-24)18-9-10-28-22(18)19/h5-8,11,14,25H,3,9-10,13H2,1-2,4H3
InChIKeyMAHDYSBIRDPXDH-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.42
Rot. Bonds6

About methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate

methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate (PubChem CID 162685517) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate
PubChem CID162685517
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Namemethyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate
SMILESC=C(CNc1cc(-c2ccc(C(C)C)cc2)c2c(c1C#N)CCO2)C(=O)OC
InChIInChI=1S/C23H24N2O3/c1-14(2)16-5-7-17(8-6-16)19-11-21(25-13-15(3)23(26)27-4)20(12-24)18-9-10-28-22(18)19/h5-8,11,14,25H,3,9-10,13H2,1-2,4H3
InChIKeyMAHDYSBIRDPXDH-UHFFFAOYSA-N
XLogP4.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate (CID 162685517) is methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate is C=C(CNc1cc(-c2ccc(C(C)C)cc2)c2c(c1C#N)CCO2)C(=O)OC.
What is the InChIKey of methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate?
The InChIKey is MAHDYSBIRDPXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-14(2)16-5-7-17(8-6-16)19-11-21(25-13-15(3)23(26)27-4)20(12-24)18-9-10-28-22(18)19/h5-8,11,14,25H,3,9-10,13H2,1-2,4H3.
What are the key properties of methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate?
methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate has a molecular weight of 376.46 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoate is sourced from PubChem (CID 162685517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).