methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate

C22H19ClO7 — CID 1294723

IUPACmethyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(OC)cc3)cc2oc1=O
InChIInChI=1S/C22H19ClO7/c1-12-15-8-17(23)20(10-19(15)30-22(26)16(12)9-21(25)28-3)29-11-18(24)13-4-6-14(27-2)7-5-13/h4-8,10H,9,11H2,1-3H3
InChIKeyZNJHQLWIZOQIER-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.74
Rot. Bonds7

About methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate

methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate (PubChem CID 1294723) has the molecular formula C22H19ClO7 and a molecular weight of 430.84 g/mol. Its IUPAC name is methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
PubChem CID1294723
Molecular FormulaC22H19ClO7
Molecular Weight430.84 g/mol
Exact Mass430.08
IUPAC Namemethyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(OC)cc3)cc2oc1=O
InChIInChI=1S/C22H19ClO7/c1-12-15-8-17(23)20(10-19(15)30-22(26)16(12)9-21(25)28-3)29-11-18(24)13-4-6-14(27-2)7-5-13/h4-8,10H,9,11H2,1-3H3
InChIKeyZNJHQLWIZOQIER-UHFFFAOYSA-N
XLogP3.74
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate
CID 907261
methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
CID 2946152
methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
CID 1422245
(6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate
CID 5093975
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-cyclopropylacetamide
CID 4908372
2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 23986916
7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
CID 983934
methyl 2-[7-[2-(diethylamino)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1297076
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 4974861
6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate (CID 1294723) is methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate is COC(=O)Cc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(OC)cc3)cc2oc1=O.
What is the InChIKey of methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate?
The InChIKey is ZNJHQLWIZOQIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO7/c1-12-15-8-17(23)20(10-19(15)30-22(26)16(12)9-21(25)28-3)29-11-18(24)13-4-6-14(27-2)7-5-13/h4-8,10H,9,11H2,1-3H3.
What are the key properties of methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate?
methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate has a molecular weight of 430.84 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 1294723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).