2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one

C25H19ClO4 — CID 4126222

IUPAC2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
SMILESCc1ccc2c(=O)c(OC(C)C(=O)c3ccccc3)c(-c3ccc(Cl)cc3)oc2c1
InChIInChI=1S/C25H19ClO4/c1-15-8-13-20-21(14-15)30-24(18-9-11-19(26)12-10-18)25(23(20)28)29-16(2)22(27)17-6-4-3-5-7-17/h3-14,16H,1-2H3
InChIKeyFVTQVRKIOMJUJV-UHFFFAOYSA-N
MW418.88 g/mol
LogP6.07
Rot. Bonds5

About 2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one

2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one (PubChem CID 4126222) has the molecular formula C25H19ClO4 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
PubChem CID4126222
Molecular FormulaC25H19ClO4
Molecular Weight418.88 g/mol
Exact Mass418.10
IUPAC Name2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
SMILESCc1ccc2c(=O)c(OC(C)C(=O)c3ccccc3)c(-c3ccc(Cl)cc3)oc2c1
InChIInChI=1S/C25H19ClO4/c1-15-8-13-20-21(14-15)30-24(18-9-11-19(26)12-10-18)25(23(20)28)29-16(2)22(27)17-6-4-3-5-7-17/h3-14,16H,1-2H3
InChIKeyFVTQVRKIOMJUJV-UHFFFAOYSA-N
XLogP6.07
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 3316849
6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 20999491
ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 4112757
methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 5172607
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
2-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-7-methylchromen-4-one
CID 1413717
ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7747648
2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-cyclohexylpropanamide
CID 46303284
3-benzhydryloxy-2-(4-chlorophenyl)chromen-4-one
CID 46303321
ethyl (2R)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7732374
6-chloro-2-phenyl-3-propan-2-yloxychromen-4-one
CID 7746601
2-(4-methylphenyl)-3-(1-morpholin-4-yl-1-oxopropan-2-yl)oxychromen-4-one
CID 46303053

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one?
The IUPAC name of 2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one (CID 4126222) is 2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one is Cc1ccc2c(=O)c(OC(C)C(=O)c3ccccc3)c(-c3ccc(Cl)cc3)oc2c1.
What is the InChIKey of 2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one?
The InChIKey is FVTQVRKIOMJUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClO4/c1-15-8-13-20-21(14-15)30-24(18-9-11-19(26)12-10-18)25(23(20)28)29-16(2)22(27)17-6-4-3-5-7-17/h3-14,16H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one?
2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one has a molecular weight of 418.88 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one is sourced from PubChem (CID 4126222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).