8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one

C26H20NO5+ — CID 72723493

IUPAC8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)/C=C/c3cc[n+](CC(=O)c4ccccc4)cc3)c(=O)oc12
InChIInChI=1S/C26H20NO5/c1-31-24-9-5-8-20-16-21(26(30)32-25(20)24)22(28)11-10-18-12-14-27(15-13-18)17-23(29)19-6-3-2-4-7-19/h2-16H,17H2,1H3/q+1/b11-10+
InChIKeyQHZQWKLLKRRLED-ZHACJKMWSA-N
MW426.45 g/mol
LogP3.87
Rot. Bonds7

About 8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one

8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one (PubChem CID 72723493) has the molecular formula C26H20NO5+ and a molecular weight of 426.45 g/mol. Its IUPAC name is 8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one
PubChem CID72723493
Molecular FormulaC26H20NO5+
Molecular Weight426.45 g/mol
Exact Mass426.13
IUPAC Name8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)/C=C/c3cc[n+](CC(=O)c4ccccc4)cc3)c(=O)oc12
InChIInChI=1S/C26H20NO5/c1-31-24-9-5-8-20-16-21(26(30)32-25(20)24)22(28)11-10-18-12-14-27(15-13-18)17-23(29)19-6-3-2-4-7-19/h2-16H,17H2,1H3/q+1/b11-10+
InChIKeyQHZQWKLLKRRLED-ZHACJKMWSA-N
XLogP3.87
TPSA77.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one
CID 71455874
3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one
CID 71450515
8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride
CID 18558477
(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-phenylprop-2-en-1-one
CID 8830594
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385
(E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12002128
N-ethyl-8-methoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 1259476
N,N-diethyl-8-methoxy-2-oxochromene-3-carboxamide
CID 807442
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride
CID 70634731
6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4001987

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one (CID 72723493) is 8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one is COc1cccc2cc(C(=O)/C=C/c3cc[n+](CC(=O)c4ccccc4)cc3)c(=O)oc12.
What is the InChIKey of 8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one?
The InChIKey is QHZQWKLLKRRLED-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H20NO5/c1-31-24-9-5-8-20-16-21(26(30)32-25(20)24)22(28)11-10-18-12-14-27(15-13-18)17-23(29)19-6-3-2-4-7-19/h2-16H,17H2,1H3/q+1/b11-10+.
What are the key properties of 8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one?
8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one has a molecular weight of 426.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 72723493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).