3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride

C25H19ClFNO4 — CID 71452366

IUPAC3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride
SMILESCOc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(F)c4)cc3)c(=O)oc12.[Cl-]
InChIInChI=1S/C25H19FNO4.ClH/c1-30-23-7-3-5-19-15-21(25(29)31-24(19)23)22(28)9-8-17-10-12-27(13-11-17)16-18-4-2-6-20(26)14-18;/h2-15H,16H2,1H3;1H/q+1;/p-1/b9-8+;
InChIKeyMRJHSGDFHMJGSY-HRNDJLQDSA-M
MW451.88 g/mol
LogP1.18
Rot. Bonds6

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

3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride (PubChem CID 71452366) has the molecular formula C25H19ClFNO4 and a molecular weight of 451.88 g/mol. Its IUPAC name is 3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride.

Molecular Properties

Compound Name3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride
PubChem CID71452366
Molecular FormulaC25H19ClFNO4
Molecular Weight451.88 g/mol
Exact Mass451.10
IUPAC Name3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride
SMILESCOc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(F)c4)cc3)c(=O)oc12.[Cl-]
InChIInChI=1S/C25H19FNO4.ClH/c1-30-23-7-3-5-19-15-21(25(29)31-24(19)23)22(28)9-8-17-10-12-27(13-11-17)16-18-4-2-6-20(26)14-18;/h2-15H,16H2,1H3;1H/q+1;/p-1/b9-8+;
InChIKeyMRJHSGDFHMJGSY-HRNDJLQDSA-M
XLogP1.18
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 51.18
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'}

Analyze 3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride?
The IUPAC name of 3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride (CID 71452366) is 3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride.
What is the SMILES notation for 3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride?
The canonical SMILES for 3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride is COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(F)c4)cc3)c(=O)oc12.[Cl-].
What is the InChIKey of 3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride?
The InChIKey is MRJHSGDFHMJGSY-HRNDJLQDSA-M. The full InChI is InChI=1S/C25H19FNO4.ClH/c1-30-23-7-3-5-19-15-21(25(29)31-24(19)23)22(28)9-8-17-10-12-27(13-11-17)16-18-4-2-6-20(26)14-18;/h2-15H,16H2,1H3;1H/q+1;/p-1/b9-8+;.
What are the key properties of 3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride?
3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride has a molecular weight of 451.88 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one chloride is sourced from PubChem (CID 71452366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).