6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride

C24H16BrClFNO3 — CID 71457731

IUPAC6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride
SMILESO=C(/C=C/c1cc[n+](Cc2ccc(F)cc2)cc1)c1cc2cc(Br)ccc2oc1=O.[Cl-]
InChIInChI=1S/C24H16BrFNO3.ClH/c25-19-4-8-23-18(13-19)14-21(24(29)30-23)22(28)7-3-16-9-11-27(12-10-16)15-17-1-5-20(26)6-2-17;/h1-14H,15H2;1H/q+1;/p-1/b7-3+;
InChIKeyKYEAWXKBPRNQIQ-CDQVLDCRSA-M
MW500.75 g/mol
LogP1.93
Rot. Bonds5

About 6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride

6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride (PubChem CID 71457731) has the molecular formula C24H16BrClFNO3 and a molecular weight of 500.75 g/mol. Its IUPAC name is 6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride.

Molecular Properties

Compound Name6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride
PubChem CID71457731
Molecular FormulaC24H16BrClFNO3
Molecular Weight500.75 g/mol
Exact Mass499.00
IUPAC Name6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride
SMILESO=C(/C=C/c1cc[n+](Cc2ccc(F)cc2)cc1)c1cc2cc(Br)ccc2oc1=O.[Cl-]
InChIInChI=1S/C24H16BrFNO3.ClH/c25-19-4-8-23-18(13-19)14-21(24(29)30-23)22(28)7-3-16-9-11-27(12-10-16)15-17-1-5-20(26)6-2-17;/h1-14H,15H2;1H/q+1;/p-1/b7-3+;
InChIKeyKYEAWXKBPRNQIQ-CDQVLDCRSA-M
XLogP1.93
TPSA51.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.75
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one
CID 71450515
6-bromo-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 2484379
6-bromo-3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 100614180
6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 91969592
6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4670842
6-bromo-3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 6181512
6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4001987
3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one
CID 71455874
5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 7314658
6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
CID 6266245
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
CID 72707590

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride?
The IUPAC name of 6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride (CID 71457731) is 6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride.
What is the SMILES notation for 6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride?
The canonical SMILES for 6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride is O=C(/C=C/c1cc[n+](Cc2ccc(F)cc2)cc1)c1cc2cc(Br)ccc2oc1=O.[Cl-].
What is the InChIKey of 6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride?
The InChIKey is KYEAWXKBPRNQIQ-CDQVLDCRSA-M. The full InChI is InChI=1S/C24H16BrFNO3.ClH/c25-19-4-8-23-18(13-19)14-21(24(29)30-23)22(28)7-3-16-9-11-27(12-10-16)15-17-1-5-20(26)6-2-17;/h1-14H,15H2;1H/q+1;/p-1/b7-3+;.
What are the key properties of 6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride?
6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride has a molecular weight of 500.75 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride is sourced from PubChem (CID 71457731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).