(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide

C18H16N2O4 — CID 18192972

IUPAC(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC1CCOc2ccccc21
InChIInChI=1S/C18H16N2O4/c21-18(10-7-13-5-8-14(9-6-13)20(22)23)19-16-11-12-24-17-4-2-1-3-15(16)17/h1-10,16H,11-12H2,(H,19,21)/b10-7+
InChIKeyNHFVLKTZIKJUIS-JXMROGBWSA-N
MW324.34 g/mol
LogP3.25
Rot. Bonds4

About (E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 18192972) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID18192972
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC1CCOc2ccccc21
InChIInChI=1S/C18H16N2O4/c21-18(10-7-13-5-8-14(9-6-13)20(22)23)19-16-11-12-24-17-4-2-1-3-15(16)17/h1-10,16H,11-12H2,(H,19,21)/b10-7+
InChIKeyNHFVLKTZIKJUIS-JXMROGBWSA-N
XLogP3.25
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 132653130
N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
CID 3655880
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31361844
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine
CID 119140918
N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide
CID 18115291
N-(2-hydroxycyclohexyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76941521
(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46813693
(E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
CID 132654779
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111542166
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111316143
(E)-3-(2-chlorophenyl)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
CID 108757471
(E)-3-(4-hydroxyphenyl)-N-(2-oxooxolan-3-yl)prop-2-enamide
CID 102453318

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 18192972) is (E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC1CCOc2ccccc21.
What is the InChIKey of (E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is NHFVLKTZIKJUIS-JXMROGBWSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-18(10-7-13-5-8-14(9-6-13)20(22)23)19-16-11-12-24-17-4-2-1-3-15(16)17/h1-10,16H,11-12H2,(H,19,21)/b10-7+.
What are the key properties of (E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 324.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 18192972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).