(3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide

C16H19NO3 — CID 95627890

IUPAC(3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide
SMILESC/C=C/CCNC(=O)[C@]1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C16H19NO3/c1-3-4-7-10-17-15(19)16(2)11-12-8-5-6-9-13(12)14(18)20-16/h3-6,8-9H,7,10-11H2,1-2H3,(H,17,19)/b4-3+/t16-/m0/s1
InChIKeyYSMGHGJRDKPIPL-CWDCEQMOSA-N
MW273.33 g/mol
LogP2.24
Rot. Bonds4

About (3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide

(3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide (PubChem CID 95627890) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide
PubChem CID95627890
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide
SMILESC/C=C/CCNC(=O)[C@]1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C16H19NO3/c1-3-4-7-10-17-15(19)16(2)11-12-8-5-6-9-13(12)14(18)20-16/h3-6,8-9H,7,10-11H2,1-2H3,(H,17,19)/b4-3+/t16-/m0/s1
InChIKeyYSMGHGJRDKPIPL-CWDCEQMOSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 43021168
N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 16556934
3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide
CID 86930562
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
N-[2-(dimethylamino)-2-phenylethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78791573
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-(1-benzothiophen-3-ylmethyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55747636
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
(3R)-N-(2,5-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 938867

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide?
The IUPAC name of (3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide (CID 95627890) is (3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide is C/C=C/CCNC(=O)[C@]1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide?
The InChIKey is YSMGHGJRDKPIPL-CWDCEQMOSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-4-7-10-17-15(19)16(2)11-12-8-5-6-9-13(12)14(18)20-16/h3-6,8-9H,7,10-11H2,1-2H3,(H,17,19)/b4-3+/t16-/m0/s1.
What are the key properties of (3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide?
(3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide has a molecular weight of 273.33 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide is sourced from PubChem (CID 95627890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).