6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one

C18H12ClFO4 — CID 8676919

IUPAC6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)c3cccc(F)c3)c(Cl)cc12
InChIInChI=1S/C18H12ClFO4/c1-10-5-18(22)24-16-8-17(14(19)7-13(10)16)23-9-15(21)11-3-2-4-12(20)6-11/h2-8H,9H2,1H3
InChIKeyMRNUZXKSAREIMQ-UHFFFAOYSA-N
MW346.74 g/mol
LogP4.16
Rot. Bonds4

About 6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one

6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 8676919) has the molecular formula C18H12ClFO4 and a molecular weight of 346.74 g/mol. Its IUPAC name is 6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID8676919
Molecular FormulaC18H12ClFO4
Molecular Weight346.74 g/mol
Exact Mass346.04
IUPAC Name6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)c3cccc(F)c3)c(Cl)cc12
InChIInChI=1S/C18H12ClFO4/c1-10-5-18(22)24-16-8-17(14(19)7-13(10)16)23-9-15(21)11-3-2-4-12(20)6-11/h2-8H,9H2,1H3
InChIKeyMRNUZXKSAREIMQ-UHFFFAOYSA-N
XLogP4.16
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one
CID 7468909
6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
CID 8505671
N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide
CID 9487188
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 41350251
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one (CID 8676919) is 6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(=O)c3cccc(F)c3)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is MRNUZXKSAREIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFO4/c1-10-5-18(22)24-16-8-17(14(19)7-13(10)16)23-9-15(21)11-3-2-4-12(20)6-11/h2-8H,9H2,1H3.
What are the key properties of 6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one?
6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 346.74 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 8676919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).