(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one

C19H19NO4 — CID 71724449

IUPAC(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1C(C)C
InChIInChI=1S/C19H19NO4/c1-13(2)17-12-14(5-11-19(17)24-3)4-10-18(21)15-6-8-16(9-7-15)20(22)23/h4-13H,1-3H3/b10-4+
InChIKeyNRZDRCYMAJJYFA-ONNFQVAWSA-N
MW325.36 g/mol
LogP4.62
Rot. Bonds6

About (E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one

(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 71724449) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID71724449
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1C(C)C
InChIInChI=1S/C19H19NO4/c1-13(2)17-12-14(5-11-19(17)24-3)4-10-18(21)15-6-8-16(9-7-15)20(22)23/h4-13H,1-3H3/b10-4+
InChIKeyNRZDRCYMAJJYFA-ONNFQVAWSA-N
XLogP4.62
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.62
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

(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-phenylprop-2-en-1-one
CID 71724298
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832990
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
(E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19541336
4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride
CID 2759602
(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 5287289
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19566784
(E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 133186119

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 71724449) is (E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1C(C)C.
What is the InChIKey of (E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is NRZDRCYMAJJYFA-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(2)17-12-14(5-11-19(17)24-3)4-10-18(21)15-6-8-16(9-7-15)20(22)23/h4-13H,1-3H3/b10-4+.
What are the key properties of (E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 325.36 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 71724449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).