5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile

C23H24N2O2 — CID 162685715

IUPAC5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile
SMILESC=C(CNc1cc(-c2ccc(C(C)C)cc2)c2c(c1C#N)CCO2)C(C)=O
InChIInChI=1S/C23H24N2O2/c1-14(2)17-5-7-18(8-6-17)20-11-22(25-13-15(3)16(4)26)21(12-24)19-9-10-27-23(19)20/h5-8,11,14,25H,3,9-10,13H2,1-2,4H3
InChIKeyFHUMCYQSYHHMDU-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.84
Rot. Bonds6

About 5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile

5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile (PubChem CID 162685715) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile
PubChem CID162685715
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile
SMILESC=C(CNc1cc(-c2ccc(C(C)C)cc2)c2c(c1C#N)CCO2)C(C)=O
InChIInChI=1S/C23H24N2O2/c1-14(2)17-5-7-18(8-6-17)20-11-22(25-13-15(3)16(4)26)21(12-24)19-9-10-27-23(19)20/h5-8,11,14,25H,3,9-10,13H2,1-2,4H3
InChIKeyFHUMCYQSYHHMDU-UHFFFAOYSA-N
XLogP4.84
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(anilinomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
CID 10661648
2,2,4,6,7-Pentamethyl-5-phenylamino-2,3-dihydrobenzofuran
CID 10707978
1-(4-methoxyphenyl)-4-[(2R)-2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl]piperazine
CID 46910387
1-(4-methoxyphenyl)-4-[(2S)-2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl]piperazine
CID 46910477
1-(4-Methoxyphenyl)-4-(4,6,7-trimethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine
CID 59485093
N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-amine
CID 10569963
4-[4-(2,2,4,6,7-Pentamethyl-2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]benzonitrile
CID 59485104
2-[[[4-Fluoro-7-(4-isopropylphenyl)-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685494
2-[[[4-Cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685509
2-[[[4-Cyano-7-(2,6-difluoro-4-isopropyl-phenyl)-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685512
2-[[[4-Cyano-7-(2-fluoro-4-isopropyl-phenyl)-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685528
2-[[[4-Cyano-7-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-2,3-dihydrobenzofuran-5-yl]amino]methyl]prop-2-enamide
CID 162685530

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile?
The IUPAC name of 5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile (CID 162685715) is 5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile.
What is the SMILES notation for 5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile?
The canonical SMILES for 5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile is C=C(CNc1cc(-c2ccc(C(C)C)cc2)c2c(c1C#N)CCO2)C(C)=O.
What is the InChIKey of 5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile?
The InChIKey is FHUMCYQSYHHMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-14(2)17-5-7-18(8-6-17)20-11-22(25-13-15(3)16(4)26)21(12-24)19-9-10-27-23(19)20/h5-8,11,14,25H,3,9-10,13H2,1-2,4H3.
What are the key properties of 5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile?
5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile has a molecular weight of 360.46 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile is sourced from PubChem (CID 162685715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).