(E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

C23H27N3O5 — CID 55742942

IUPAC(E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCCOc1ccc(/C=C/C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc1OC
InChIInChI=1S/C23H27N3O5/c1-3-15-31-21-9-7-18(16-22(21)30-2)8-10-23(27)25-13-11-24(12-14-25)19-5-4-6-20(17-19)26(28)29/h4-10,16-17H,3,11-15H2,1-2H3/b10-8+
InChIKeyIODYOYCZKCHYNQ-CSKARUKUSA-N
MW425.49 g/mol
LogP3.75
Rot. Bonds8

About (E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55742942) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID55742942
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCCOc1ccc(/C=C/C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc1OC
InChIInChI=1S/C23H27N3O5/c1-3-15-31-21-9-7-18(16-22(21)30-2)8-10-23(27)25-13-11-24(12-14-25)19-5-4-6-20(17-19)26(28)29/h4-10,16-17H,3,11-15H2,1-2H3/b10-8+
InChIKeyIODYOYCZKCHYNQ-CSKARUKUSA-N
XLogP3.75
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
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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Related Compounds

(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55917622
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
N,N-diethyl-2-[4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 55446881
(E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 56579428
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-[3-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421688
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 162351655
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9273218

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (CID 55742942) is (E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is CCCOc1ccc(/C=C/C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IODYOYCZKCHYNQ-CSKARUKUSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-3-15-31-21-9-7-18(16-22(21)30-2)8-10-23(27)25-13-11-24(12-14-25)19-5-4-6-20(17-19)26(28)29/h4-10,16-17H,3,11-15H2,1-2H3/b10-8+.
What are the key properties of (E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 425.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55742942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).