(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one

C18H17NO4 — CID 8828153

IUPAC(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H17NO4/c1-2-13-23-17-10-6-15(7-11-17)18(20)12-5-14-3-8-16(9-4-14)19(21)22/h3-12H,2,13H2,1H3/b12-5+
InChIKeyMXIUCUOLKUDSDE-LFYBBSHMSA-N
MW311.34 g/mol
LogP4.28
Rot. Bonds7

About (E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one

(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 8828153) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
PubChem CID8828153
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H17NO4/c1-2-13-23-17-10-6-15(7-11-17)18(20)12-5-14-3-8-16(9-4-14)19(21)22/h3-12H,2,13H2,1H3/b12-5+
InChIKeyMXIUCUOLKUDSDE-LFYBBSHMSA-N
XLogP4.28
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
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

2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9447720
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 102448753
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene
CID 139039273
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
CID 102448759
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 17187257
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one (CID 8828153) is (E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one is CCCOc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?
The InChIKey is MXIUCUOLKUDSDE-LFYBBSHMSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-13-23-17-10-6-15(7-11-17)18(20)12-5-14-3-8-16(9-4-14)19(21)22/h3-12H,2,13H2,1H3/b12-5+.
What are the key properties of (E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 311.34 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8828153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).