(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one

C23H17NO3 — CID 122399973

IUPAC(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(/C=C/c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C23H17NO3/c25-23(21-6-2-1-3-7-21)16-15-19-11-9-18(10-12-19)13-14-20-5-4-8-22(17-20)24(26)27/h1-17H/b14-13+,16-15+
InChIKeyIMXFLDCFVPTWTL-ZBMVRHCNSA-N
MW355.39 g/mol
LogP5.66
Rot. Bonds6

About (E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one

(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 122399973) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
PubChem CID122399973
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(/C=C/c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C23H17NO3/c25-23(21-6-2-1-3-7-21)16-15-19-11-9-18(10-12-19)13-14-20-5-4-8-22(17-20)24(26)27/h1-17H/b14-13+,16-15+
InChIKeyIMXFLDCFVPTWTL-ZBMVRHCNSA-N
XLogP5.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.39
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 8827447
(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19824731

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one (CID 122399973) is (E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccc(/C=C/c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is IMXFLDCFVPTWTL-ZBMVRHCNSA-N. The full InChI is InChI=1S/C23H17NO3/c25-23(21-6-2-1-3-7-21)16-15-19-11-9-18(10-12-19)13-14-20-5-4-8-22(17-20)24(26)27/h1-17H/b14-13+,16-15+.
What are the key properties of (E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one?
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 355.39 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 122399973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).