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

C23H18BrNO5 — CID 19541336

IUPAC(E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18BrNO5/c1-29-23-14-16(4-12-21(26)18-6-8-19(24)9-7-18)5-13-22(23)30-15-17-2-10-20(11-3-17)25(27)28/h2-14H,15H2,1H3/b12-4+
InChIKeyUVYCDXONBISZDN-UUILKARUSA-N
MW468.30 g/mol
LogP5.84
Rot. Bonds8

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

(E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 19541336) has the molecular formula C23H18BrNO5 and a molecular weight of 468.30 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
PubChem CID19541336
Molecular FormulaC23H18BrNO5
Molecular Weight468.30 g/mol
Exact Mass467.04
IUPAC Name(E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18BrNO5/c1-29-23-14-16(4-12-21(26)18-6-8-19(24)9-7-18)5-13-22(23)30-15-17-2-10-20(11-3-17)25(27)28/h2-14H,15H2,1H3/b12-4+
InChIKeyUVYCDXONBISZDN-UUILKARUSA-N
XLogP5.84
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19566784
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555143
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19565616
(E)-1-(2-ethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19553169
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448678
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126266681
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 71724449
4-[(4-bromophenyl)methoxy]-3-methoxybenzoate
CID 8706948
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8856878

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one (CID 19541336) is (E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one?
The InChIKey is UVYCDXONBISZDN-UUILKARUSA-N. The full InChI is InChI=1S/C23H18BrNO5/c1-29-23-14-16(4-12-21(26)18-6-8-19(24)9-7-18)5-13-22(23)30-15-17-2-10-20(11-3-17)25(27)28/h2-14H,15H2,1H3/b12-4+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 468.30 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19541336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).