8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride

C26H22ClNO4 — CID 71459637

IUPAC8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride
SMILESCOc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4C)cc3)c(=O)oc12.[Cl-]
InChIInChI=1S/C26H22NO4.ClH/c1-18-6-3-4-7-21(18)17-27-14-12-19(13-15-27)10-11-23(28)22-16-20-8-5-9-24(30-2)25(20)31-26(22)29;/h3-16H,17H2,1-2H3;1H/q+1;/p-1/b11-10+;
InChIKeyVLXPEDKTGQXQKI-ASTDGNLGSA-M
MW447.92 g/mol
LogP1.35
Rot. Bonds6

About 8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride

8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride (PubChem CID 71459637) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is 8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride.

Molecular Properties

Compound Name8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride
PubChem CID71459637
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride
SMILESCOc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4C)cc3)c(=O)oc12.[Cl-]
InChIInChI=1S/C26H22NO4.ClH/c1-18-6-3-4-7-21(18)17-27-14-12-19(13-15-27)10-11-23(28)22-16-20-8-5-9-24(30-2)25(20)31-26(22)29;/h3-16H,17H2,1-2H3;1H/q+1;/p-1/b11-10+;
InChIKeyVLXPEDKTGQXQKI-ASTDGNLGSA-M
XLogP1.35
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride?
The IUPAC name of 8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride (CID 71459637) is 8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride.
What is the SMILES notation for 8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride?
The canonical SMILES for 8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride is COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4C)cc3)c(=O)oc12.[Cl-].
What is the InChIKey of 8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride?
The InChIKey is VLXPEDKTGQXQKI-ASTDGNLGSA-M. The full InChI is InChI=1S/C26H22NO4.ClH/c1-18-6-3-4-7-21(18)17-27-14-12-19(13-15-27)10-11-23(28)22-16-20-8-5-9-24(30-2)25(20)31-26(22)29;/h3-16H,17H2,1-2H3;1H/q+1;/p-1/b11-10+;.
What are the key properties of 8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride?
8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride has a molecular weight of 447.92 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[(E)-3-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride is sourced from PubChem (CID 71459637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).