(E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one

C23H18N2O7 — CID 19562657

IUPAC(E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N2O7/c1-31-23-12-10-16(9-11-22(26)20-7-2-3-8-21(20)25(29)30)13-17(23)15-32-19-6-4-5-18(14-19)24(27)28/h2-14H,15H2,1H3/b11-9+
InChIKeyJNLAXRWRQLRKAU-PKNBQFBNSA-N
MW434.40 g/mol
LogP4.99
Rot. Bonds9

About (E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one

(E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 19562657) has the molecular formula C23H18N2O7 and a molecular weight of 434.40 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID19562657
Molecular FormulaC23H18N2O7
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Name(E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N2O7/c1-31-23-12-10-16(9-11-22(26)20-7-2-3-8-21(20)25(29)30)13-17(23)15-32-19-6-4-5-18(14-19)24(27)28/h2-14H,15H2,1H3/b11-9+
InChIKeyJNLAXRWRQLRKAU-PKNBQFBNSA-N
XLogP4.99
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560992
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19561079
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560972
(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570878
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19550932
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566973
(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19571307
(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559201
(E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19551044
(E)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565312
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542997
2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19562713

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one (CID 19562657) is (E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is JNLAXRWRQLRKAU-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H18N2O7/c1-31-23-12-10-16(9-11-22(26)20-7-2-3-8-21(20)25(29)30)13-17(23)15-32-19-6-4-5-18(14-19)24(27)28/h2-14H,15H2,1H3/b11-9+.
What are the key properties of (E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one?
(E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 434.40 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19562657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).