(2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate

C18H11NO6 — CID 7920930

IUPAC(2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C18H11NO6/c20-17(9-3-12-1-6-14(7-2-12)19(22)23)24-15-8-4-13-5-10-18(21)25-16(13)11-15/h1-11H/b9-3+
InChIKeyWBZUCESIGYQILV-YCRREMRBSA-N
MW337.29 g/mol
LogP3.32
Rot. Bonds4

About (2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate

(2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7920930) has the molecular formula C18H11NO6 and a molecular weight of 337.29 g/mol. Its IUPAC name is (2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7920930
Molecular FormulaC18H11NO6
Molecular Weight337.29 g/mol
Exact Mass337.06
IUPAC Name(2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C18H11NO6/c20-17(9-3-12-1-6-14(7-2-12)19(22)23)24-15-8-4-13-5-10-18(21)25-16(13)11-15/h1-11H/b9-3+
InChIKeyWBZUCESIGYQILV-YCRREMRBSA-N
XLogP3.32
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate
CID 142698588
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
(3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7927196
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
(E)-3-(2-oxochromen-7-yl)prop-2-enoic acid
CID 119091471
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of (2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7920930) is (2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for (2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is WBZUCESIGYQILV-YCRREMRBSA-N. The full InChI is InChI=1S/C18H11NO6/c20-17(9-3-12-1-6-14(7-2-12)19(22)23)24-15-8-4-13-5-10-18(21)25-16(13)11-15/h1-11H/b9-3+.
What are the key properties of (2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate?
(2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 337.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7920930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).