(3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C22H23NO5 — CID 51938314

IUPAC(3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCC1(C)Cc2cccc(OCCNC(=O)[C@@H]3Cc4ccccc4C(=O)O3)c2O1
InChIInChI=1S/C22H23NO5/c1-22(2)13-15-7-5-9-17(19(15)28-22)26-11-10-23-20(24)18-12-14-6-3-4-8-16(14)21(25)27-18/h3-9,18H,10-13H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyVMJZUADPCHPPQN-SFHVURJKSA-N
MW381.43 g/mol
LogP2.68
Rot. Bonds5

About (3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 51938314) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID51938314
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCC1(C)Cc2cccc(OCCNC(=O)[C@@H]3Cc4ccccc4C(=O)O3)c2O1
InChIInChI=1S/C22H23NO5/c1-22(2)13-15-7-5-9-17(19(15)28-22)26-11-10-23-20(24)18-12-14-6-3-4-8-16(14)21(25)27-18/h3-9,18H,10-13H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyVMJZUADPCHPPQN-SFHVURJKSA-N
XLogP2.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.68
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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Related Compounds

N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]cyclohexanecarboxamide
CID 39285980
(3R)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 51938312
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55791758
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55614868
3-(carbamoylamino)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]propanamide
CID 47031231
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-sulfamoylpiperidine-4-carboxamide
CID 32600877
N-[2-(2-chlorophenoxy)ethyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 4918924
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(2-phenoxyethoxy)acetamide
CID 55761073
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(methoxymethyl)benzamide
CID 39283875
2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione
CID 141497345
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-oxochromene-3-carboxamide
CID 39285808
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46575837

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 51938314) is (3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is CC1(C)Cc2cccc(OCCNC(=O)[C@@H]3Cc4ccccc4C(=O)O3)c2O1.
What is the InChIKey of (3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is VMJZUADPCHPPQN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23NO5/c1-22(2)13-15-7-5-9-17(19(15)28-22)26-11-10-23-20(24)18-12-14-6-3-4-8-16(14)21(25)27-18/h3-9,18H,10-13H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 51938314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).