(E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one

C22H17NO6 — CID 15945389

IUPAC(E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one
SMILESCOc1ccc(Oc2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H17NO6/c1-28-18-8-10-19(11-9-18)29-22-13-3-15(14-20(22)23(26)27)2-12-21(25)16-4-6-17(24)7-5-16/h2-14,24H,1H3/b12-2+
InChIKeyCRVIZTLDUFEQAW-SWGQDTFXSA-N
MW391.38 g/mol
LogP5.00
Rot. Bonds7

About (E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one

(E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one (PubChem CID 15945389) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is (E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one
PubChem CID15945389
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name(E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one
SMILESCOc1ccc(Oc2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H17NO6/c1-28-18-8-10-19(11-9-18)29-22-13-3-15(14-20(22)23(26)27)2-12-21(25)16-4-6-17(24)7-5-16/h2-14,24H,1H3/b12-2+
InChIKeyCRVIZTLDUFEQAW-SWGQDTFXSA-N
XLogP5.00
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one (CID 15945389) is (E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one is COc1ccc(Oc2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is CRVIZTLDUFEQAW-SWGQDTFXSA-N. The full InChI is InChI=1S/C22H17NO6/c1-28-18-8-10-19(11-9-18)29-22-13-3-15(14-20(22)23(26)27)2-12-21(25)16-4-6-17(24)7-5-16/h2-14,24H,1H3/b12-2+.
What are the key properties of (E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one?
(E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 391.38 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 15945389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).