7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one

C18H13NO4 — CID 71966385

IUPAC7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one
SMILESCc1ccc2c(=O)c(C=Cc3ccc([N+](=O)[O-])cc3)coc2c1
InChIInChI=1S/C18H13NO4/c1-12-2-9-16-17(10-12)23-11-14(18(16)20)6-3-13-4-7-15(8-5-13)19(21)22/h2-11H,1H3
InChIKeyWYVBZQYWEMPBNN-UHFFFAOYSA-N
MW307.31 g/mol
LogP4.18
Rot. Bonds3

About 7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one

7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one (PubChem CID 71966385) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one.

Molecular Properties

Compound Name7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one
PubChem CID71966385
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one
SMILESCc1ccc2c(=O)c(C=Cc3ccc([N+](=O)[O-])cc3)coc2c1
InChIInChI=1S/C18H13NO4/c1-12-2-9-16-17(10-12)23-11-14(18(16)20)6-3-13-4-7-15(8-5-13)19(21)22/h2-11H,1H3
InChIKeyWYVBZQYWEMPBNN-UHFFFAOYSA-N
XLogP4.18
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one
CID 71966386
3-[(Z)-2-(4-nitrophenyl)ethenyl]chromen-4-one
CID 16719927
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
7-methyl-3-(2-nitrophenyl)chromen-4-one
CID 11289009
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CID 108805085
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one
CID 102368296
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
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2-[2-(4-nitrophenyl)ethenyl]furan
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2,6-dimethyl-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740583
6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one?
The IUPAC name of 7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one (CID 71966385) is 7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one.
What is the SMILES notation for 7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one?
The canonical SMILES for 7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one is Cc1ccc2c(=O)c(C=Cc3ccc([N+](=O)[O-])cc3)coc2c1.
What is the InChIKey of 7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one?
The InChIKey is WYVBZQYWEMPBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-12-2-9-16-17(10-12)23-11-14(18(16)20)6-3-13-4-7-15(8-5-13)19(21)22/h2-11H,1H3.
What are the key properties of 7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one?
7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one has a molecular weight of 307.31 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one is sourced from PubChem (CID 71966385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).