3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one

C18H15ClO3 — CID 23936745

IUPAC3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one
SMILESCc1c(Cl)c(=O)oc2cc(OC(C)c3ccccc3)ccc12
InChIInChI=1S/C18H15ClO3/c1-11-15-9-8-14(10-16(15)22-18(20)17(11)19)21-12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3
InChIKeyBYDYESCFJVWAJP-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.89
Rot. Bonds3

About 3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one

3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one (PubChem CID 23936745) has the molecular formula C18H15ClO3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one.

Molecular Properties

Compound Name3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one
PubChem CID23936745
Molecular FormulaC18H15ClO3
Molecular Weight314.77 g/mol
Exact Mass314.07
IUPAC Name3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one
SMILESCc1c(Cl)c(=O)oc2cc(OC(C)c3ccccc3)ccc12
InChIInChI=1S/C18H15ClO3/c1-11-15-9-8-14(10-16(15)22-18(20)17(11)19)21-12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3
InChIKeyBYDYESCFJVWAJP-UHFFFAOYSA-N
XLogP4.89
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 906268
2-methyl-3-phenoxy-7-[(1S)-1-phenylethoxy]chromen-4-one
CID 1109327
3-chloro-4-methyl-7-[methyl(propan-2-yloxy)phosphoryl]oxychromen-2-one
CID 11688527
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
(2S)-N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide
CID 6724288
N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide
CID 3430617
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173
4-chloro-7-(1-phenylethoxy)quinoline
CID 141359583
methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate
CID 1307141
(3-chloro-4-methyl-2-oxochromen-7-yl) bis(3-chloropropyl) phosphate
CID 20540
3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one
CID 11695905
4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one
CID 54728306

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one?
The IUPAC name of 3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one (CID 23936745) is 3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one.
What is the SMILES notation for 3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one?
The canonical SMILES for 3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one is Cc1c(Cl)c(=O)oc2cc(OC(C)c3ccccc3)ccc12.
What is the InChIKey of 3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one?
The InChIKey is BYDYESCFJVWAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3/c1-11-15-9-8-14(10-16(15)22-18(20)17(11)19)21-12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3.
What are the key properties of 3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one?
3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one has a molecular weight of 314.77 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one is sourced from PubChem (CID 23936745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).