(2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one

C14H13NO3 — CID 98535499

IUPAC(2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESO=C1CCCC2=C1[C@H](c1ccccc1)/C(=N\O)O2
InChIInChI=1S/C14H13NO3/c16-10-7-4-8-11-13(10)12(14(15-17)18-11)9-5-2-1-3-6-9/h1-3,5-6,12,17H,4,7-8H2/b15-14+/t12-/m0/s1
InChIKeyVHQDEJKTZUTIGP-TZFAWSOVSA-N
MW243.26 g/mol
LogP2.60
Rot. Bonds1

About (2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one

(2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 98535499) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is (2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name(2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID98535499
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name(2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESO=C1CCCC2=C1[C@H](c1ccccc1)/C(=N\O)O2
InChIInChI=1S/C14H13NO3/c16-10-7-4-8-11-13(10)12(14(15-17)18-11)9-5-2-1-3-6-9/h1-3,5-6,12,17H,4,7-8H2/b15-14+/t12-/m0/s1
InChIKeyVHQDEJKTZUTIGP-TZFAWSOVSA-N
XLogP2.60
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one
CID 6313772
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one
CID 53468180
[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
CID 126073276
9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 2288515
(9S)-13-(2-hydroxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 135855537
(9R)-13-(2-hydroxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 135855536
7-(4-phenylphenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione
CID 122214288
9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 1034646
ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 139226195
2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126228292
7-(3-hydroxyphenyl)-7,9,10,11-tetrahydronaphtho[1,2-b]chromen-8-one
CID 46210279

Frequently Asked Questions

What is the IUPAC name of (2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of (2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one (CID 98535499) is (2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for (2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for (2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one is O=C1CCCC2=C1[C@H](c1ccccc1)/C(=N\O)O2.
What is the InChIKey of (2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is VHQDEJKTZUTIGP-TZFAWSOVSA-N. The full InChI is InChI=1S/C14H13NO3/c16-10-7-4-8-11-13(10)12(14(15-17)18-11)9-5-2-1-3-6-9/h1-3,5-6,12,17H,4,7-8H2/b15-14+/t12-/m0/s1.
What are the key properties of (2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
(2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 243.26 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 98535499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).