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

C26H22ClNO5 — CID 71457729

IUPAC8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride
SMILESCOc1ccc(C[n+]2ccc(/C=C/C(=O)c3cc4cccc(OC)c4oc3=O)cc2)cc1.[Cl-]
InChIInChI=1S/C26H22NO5.ClH/c1-30-21-9-6-19(7-10-21)17-27-14-12-18(13-15-27)8-11-23(28)22-16-20-4-3-5-24(31-2)25(20)32-26(22)29;/h3-16H,17H2,1-2H3;1H/q+1;/p-1/b11-8+;
InChIKeyPGOJIGWHIPMWNI-YGCVIUNWSA-M
MW463.92 g/mol
LogP1.05
Rot. Bonds7

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

8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride (PubChem CID 71457729) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is 8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride.

Molecular Properties

Compound Name8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride
PubChem CID71457729
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Name8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride
SMILESCOc1ccc(C[n+]2ccc(/C=C/C(=O)c3cc4cccc(OC)c4oc3=O)cc2)cc1.[Cl-]
InChIInChI=1S/C26H22NO5.ClH/c1-30-21-9-6-19(7-10-21)17-27-14-12-18(13-15-27)8-11-23(28)22-16-20-4-3-5-24(31-2)25(20)32-26(22)29;/h3-16H,17H2,1-2H3;1H/q+1;/p-1/b11-8+;
InChIKeyPGOJIGWHIPMWNI-YGCVIUNWSA-M
XLogP1.05
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 51.05
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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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride?
The IUPAC name of 8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride (CID 71457729) is 8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride?
The canonical SMILES for 8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride is COc1ccc(C[n+]2ccc(/C=C/C(=O)c3cc4cccc(OC)c4oc3=O)cc2)cc1.[Cl-].
What is the InChIKey of 8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride?
The InChIKey is PGOJIGWHIPMWNI-YGCVIUNWSA-M. The full InChI is InChI=1S/C26H22NO5.ClH/c1-30-21-9-6-19(7-10-21)17-27-14-12-18(13-15-27)8-11-23(28)22-16-20-4-3-5-24(31-2)25(20)32-26(22)29;/h3-16H,17H2,1-2H3;1H/q+1;/p-1/b11-8+;.
What are the key properties of 8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride?
8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride has a molecular weight of 463.92 g/mol, XLogP of 1.05, 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-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride is sourced from PubChem (CID 71457729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).