1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone

C19H17NO4 — CID 139095424

IUPAC1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone
SMILESC=CC[C@@H]1O[C@@H](CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C19H17NO4/c1-2-6-18-15-9-3-4-10-16(15)19(24-18)12-17(21)13-7-5-8-14(11-13)20(22)23/h2-5,7-11,18-19H,1,6,12H2/t18-,19-/m0/s1
InChIKeyGIIKYPJEIKNOOX-OALUTQOASA-N
MW323.35 g/mol
LogP4.56
Rot. Bonds6

About 1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone

1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone (PubChem CID 139095424) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone
PubChem CID139095424
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone
SMILESC=CC[C@@H]1O[C@@H](CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C19H17NO4/c1-2-6-18-15-9-3-4-10-16(15)19(24-18)12-17(21)13-7-5-8-14(11-13)20(22)23/h2-5,7-11,18-19H,1,6,12H2/t18-,19-/m0/s1
InChIKeyGIIKYPJEIKNOOX-OALUTQOASA-N
XLogP4.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
3-nitro-N-prop-2-enylbenzamide
CID 2832220
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
CID 82101589
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
N-[1-(3-nitrophenyl)but-3-enylidene]hydroxylamine
CID 74340886
(NE)-N-[1-(3-nitrophenyl)but-3-enylidene]hydroxylamine
CID 24874076
2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone
CID 57341904
2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
CID 63115450

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone (CID 139095424) is 1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone is C=CC[C@@H]1O[C@@H](CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone?
The InChIKey is GIIKYPJEIKNOOX-OALUTQOASA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-6-18-15-9-3-4-10-16(15)19(24-18)12-17(21)13-7-5-8-14(11-13)20(22)23/h2-5,7-11,18-19H,1,6,12H2/t18-,19-/m0/s1.
What are the key properties of 1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone?
1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone has a molecular weight of 323.35 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[(1S,3S)-3-prop-2-enyl-1,3-dihydro-2-benzofuran-1-yl]ethanone is sourced from PubChem (CID 139095424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).