(E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one

C23H28NO5+ — CID 8830197

IUPAC(E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1C[NH+]1CCOCC1
InChIInChI=1S/C23H27NO5/c1-26-21-10-8-18(15-19(21)16-24-11-13-29-14-12-24)20(25)9-7-17-5-4-6-22(27-2)23(17)28-3/h4-10,15H,11-14,16H2,1-3H3/p+1/b9-7+
InChIKeyTXIYKIYXBZEVIS-VQHVLOKHSA-O
MW398.48 g/mol
LogP2.02
Rot. Bonds8

About (E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one

(E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 8830197) has the molecular formula C23H28NO5+ and a molecular weight of 398.48 g/mol. Its IUPAC name is (E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID8830197
Molecular FormulaC23H28NO5+
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name(E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1C[NH+]1CCOCC1
InChIInChI=1S/C23H27NO5/c1-26-21-10-8-18(15-19(21)16-24-11-13-29-14-12-24)20(25)9-7-17-5-4-6-22(27-2)23(17)28-3/h4-10,15H,11-14,16H2,1-3H3/p+1/b9-7+
InChIKeyTXIYKIYXBZEVIS-VQHVLOKHSA-O
XLogP2.02
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 8830158
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
(E)-3-(4-methoxyphenyl)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8830045
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814776
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidenehydrazine
CID 7441652
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70557139
[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]urea
CID 9017280
1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822629
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 9338805
1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea
CID 11188838

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one (CID 8830197) is (E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1C[NH+]1CCOCC1.
What is the InChIKey of (E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is TXIYKIYXBZEVIS-VQHVLOKHSA-O. The full InChI is InChI=1S/C23H27NO5/c1-26-21-10-8-18(15-19(21)16-24-11-13-29-14-12-24)20(25)9-7-17-5-4-6-22(27-2)23(17)28-3/h4-10,15H,11-14,16H2,1-3H3/p+1/b9-7+.
What are the key properties of (E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one?
(E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 398.48 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 8830197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).