methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate

C27H22ClFO5 — CID 2391271

IUPACmethyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate
SMILESCCc1cc2c(=O)c(-c3c(F)cccc3Cl)c(C)oc2cc1OCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H22ClFO5/c1-4-17-12-19-23(13-22(17)33-14-16-8-10-18(11-9-16)27(31)32-3)34-15(2)24(26(19)30)25-20(28)6-5-7-21(25)29/h5-13H,4,14H2,1-3H3
InChIKeySBXXQVOJXDBQDY-UHFFFAOYSA-N
MW480.92 g/mol
LogP6.49
Rot. Bonds6

About methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate

methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate (PubChem CID 2391271) has the molecular formula C27H22ClFO5 and a molecular weight of 480.92 g/mol. Its IUPAC name is methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate
PubChem CID2391271
Molecular FormulaC27H22ClFO5
Molecular Weight480.92 g/mol
Exact Mass480.11
IUPAC Namemethyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate
SMILESCCc1cc2c(=O)c(-c3c(F)cccc3Cl)c(C)oc2cc1OCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H22ClFO5/c1-4-17-12-19-23(13-22(17)33-14-16-8-10-18(11-9-16)27(31)32-3)34-15(2)24(26(19)30)25-20(28)6-5-7-21(25)29/h5-13H,4,14H2,1-3H3
InChIKeySBXXQVOJXDBQDY-UHFFFAOYSA-N
XLogP6.49
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.92
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate with MolForge

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Related Compounds

2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-propylacetamide
CID 7613115
[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate
CID 16546836
2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid
CID 1322096
2-[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2108311
7-[(2,4-dichlorophenyl)methoxy]-6-ethyl-3-(4-fluorophenoxy)-2-methylchromen-4-one
CID 2423761
methyl 4-[(4-chloro-2-methylphenoxy)methyl]benzoate
CID 28825626
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
methyl 4-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxymethyl]benzoate
CID 1286937
6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(4-nitrophenyl)methoxy]chromen-4-one
CID 2228227
methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate
CID 21001172
ethyl 2-[6-ethyl-3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 1323662
3-(2-chloro-6-fluorophenyl)-2-methyl-7-[2-(2-methyl-1H-indol-3-yl)-2-oxoethoxy]chromen-4-one
CID 2387610

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate (CID 2391271) is methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate is CCc1cc2c(=O)c(-c3c(F)cccc3Cl)c(C)oc2cc1OCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate?
The InChIKey is SBXXQVOJXDBQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFO5/c1-4-17-12-19-23(13-22(17)33-14-16-8-10-18(11-9-16)27(31)32-3)34-15(2)24(26(19)30)25-20(28)6-5-7-21(25)29/h5-13H,4,14H2,1-3H3.
What are the key properties of methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate?
methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate has a molecular weight of 480.92 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-chloro-6-fluorophenyl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxymethyl]benzoate is sourced from PubChem (CID 2391271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).