4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one

C18H12ClF3O4 — CID 51356823

IUPAC4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
SMILESO=c1cc(CCl)c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2o1
InChIInChI=1S/C18H12ClF3O4/c19-9-12-7-17(23)25-16-8-14(5-6-15(12)16)24-10-11-1-3-13(4-2-11)26-18(20,21)22/h1-8H,9-10H2
InChIKeyGULNCQWINXOGJN-UHFFFAOYSA-N
MW384.74 g/mol
LogP5.01
Rot. Bonds5

About 4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one

4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one (PubChem CID 51356823) has the molecular formula C18H12ClF3O4 and a molecular weight of 384.74 g/mol. Its IUPAC name is 4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
PubChem CID51356823
Molecular FormulaC18H12ClF3O4
Molecular Weight384.74 g/mol
Exact Mass384.04
IUPAC Name4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
SMILESO=c1cc(CCl)c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2o1
InChIInChI=1S/C18H12ClF3O4/c19-9-12-7-17(23)25-16-8-14(5-6-15(12)16)24-10-11-1-3-13(4-2-11)26-18(20,21)22/h1-8H,9-10H2
InChIKeyGULNCQWINXOGJN-UHFFFAOYSA-N
XLogP5.01
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.74
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287
7-[(4-bromophenyl)methoxy]-4-propylchromen-2-one
CID 22310572
4-(imidazol-1-ylmethyl)-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
CID 51355432
4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
CID 164517082
7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one
CID 78827286
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 705665
7-(1H-pyrrol-3-ylmethoxy)-4-(trifluoromethyl)chromen-2-one
CID 155663382
4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
CID 989087
4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one
CID 1325534
4-phenylmethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-2-one
CID 22050640

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one?
The IUPAC name of 4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one (CID 51356823) is 4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one.
What is the SMILES notation for 4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one?
The canonical SMILES for 4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one is O=c1cc(CCl)c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2o1.
What is the InChIKey of 4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one?
The InChIKey is GULNCQWINXOGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3O4/c19-9-12-7-17(23)25-16-8-14(5-6-15(12)16)24-10-11-1-3-13(4-2-11)26-18(20,21)22/h1-8H,9-10H2.
What are the key properties of 4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one?
4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one has a molecular weight of 384.74 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one is sourced from PubChem (CID 51356823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).