3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one

C21H19ClFN2O3+ — CID 7346664

IUPAC3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CC[NH+](Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H18ClFN2O3/c22-18-12-16(23)6-5-15(18)13-24-7-9-25(10-8-24)20(26)17-11-14-3-1-2-4-19(14)28-21(17)27/h1-6,11-12H,7-10,13H2/p+1
InChIKeyRLJIEXSEWGANQZ-UHFFFAOYSA-O
MW401.85 g/mol
LogP2.13
Rot. Bonds3

About 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one

3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one (PubChem CID 7346664) has the molecular formula C21H19ClFN2O3+ and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one
PubChem CID7346664
Molecular FormulaC21H19ClFN2O3+
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CC[NH+](Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H18ClFN2O3/c22-18-12-16(23)6-5-15(18)13-24-7-9-25(10-8-24)20(26)17-11-14-3-1-2-4-19(14)28-21(17)27/h1-6,11-12H,7-10,13H2/p+1
InChIKeyRLJIEXSEWGANQZ-UHFFFAOYSA-O
XLogP2.13
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one
CID 7223515
3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 86903574
N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9022254
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 171385899
3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 9109783
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one (CID 7346664) is 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CC[NH+](Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one?
The InChIKey is RLJIEXSEWGANQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18ClFN2O3/c22-18-12-16(23)6-5-15(18)13-24-7-9-25(10-8-24)20(26)17-11-14-3-1-2-4-19(14)28-21(17)27/h1-6,11-12H,7-10,13H2/p+1.
What are the key properties of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one?
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one has a molecular weight of 401.85 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one is sourced from PubChem (CID 7346664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).