[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate

C25H19ClO6 — CID 110274429

IUPAC[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
SMILESCOc1cccc(Oc2c(C)oc3cc(OC(=O)C(Cl)c4ccccc4)ccc3c2=O)c1
InChIInChI=1S/C25H19ClO6/c1-15-24(31-18-10-6-9-17(13-18)29-2)23(27)20-12-11-19(14-21(20)30-15)32-25(28)22(26)16-7-4-3-5-8-16/h3-14,22H,1-2H3
InChIKeyZYVUXJPNDYOTIP-UHFFFAOYSA-N
MW450.87 g/mol
LogP5.79
Rot. Bonds6

About [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate

[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate (PubChem CID 110274429) has the molecular formula C25H19ClO6 and a molecular weight of 450.87 g/mol. Its IUPAC name is [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate.

Molecular Properties

Compound Name[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
PubChem CID110274429
Molecular FormulaC25H19ClO6
Molecular Weight450.87 g/mol
Exact Mass450.09
IUPAC Name[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
SMILESCOc1cccc(Oc2c(C)oc3cc(OC(=O)C(Cl)c4ccccc4)ccc3c2=O)c1
InChIInChI=1S/C25H19ClO6/c1-15-24(31-18-10-6-9-17(13-18)29-2)23(27)20-12-11-19(14-21(20)30-15)32-25(28)22(26)16-7-4-3-5-8-16/h3-14,22H,1-2H3
InChIKeyZYVUXJPNDYOTIP-UHFFFAOYSA-N
XLogP5.79
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate
CID 2006572
(2S)-2-[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxypropanoate
CID 6972935
[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274423
2-methyl-3-phenoxy-7-[(1S)-1-phenylethoxy]chromen-4-one
CID 1109327
methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 110274745
ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923
ethyl 2-[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy-2-phenylacetate
CID 2938832
[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274436
(4-oxo-3-phenylchromen-7-yl) 2-chloro-2-phenylacetate
CID 110274410
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] N,N-diphenylcarbamate
CID 2044143
(2S)-N-(2-methoxy-5-methylphenyl)-2-[2-methyl-4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxy-2-phenylacetamide
CID 2410882
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274424

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate?
The IUPAC name of [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate (CID 110274429) is [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate.
What is the SMILES notation for [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate?
The canonical SMILES for [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate is COc1cccc(Oc2c(C)oc3cc(OC(=O)C(Cl)c4ccccc4)ccc3c2=O)c1.
What is the InChIKey of [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate?
The InChIKey is ZYVUXJPNDYOTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClO6/c1-15-24(31-18-10-6-9-17(13-18)29-2)23(27)20-12-11-19(14-21(20)30-15)32-25(28)22(26)16-7-4-3-5-8-16/h3-14,22H,1-2H3.
What are the key properties of [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate?
[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate has a molecular weight of 450.87 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate is sourced from PubChem (CID 110274429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).