2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid

C12H8Cl2O5 — CID 23986916

IUPAC2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCc1c(Cl)c(=O)oc2cc(OCC(=O)O)c(Cl)cc12
InChIInChI=1S/C12H8Cl2O5/c1-5-6-2-7(13)9(18-4-10(15)16)3-8(6)19-12(17)11(5)14/h2-3H,4H2,1H3,(H,15,16)
InChIKeyYLRPHVBNWDTTMN-UHFFFAOYSA-N
MW303.10 g/mol
LogP2.87
Rot. Bonds3

About 2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid

2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid (PubChem CID 23986916) has the molecular formula C12H8Cl2O5 and a molecular weight of 303.10 g/mol. Its IUPAC name is 2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
PubChem CID23986916
Molecular FormulaC12H8Cl2O5
Molecular Weight303.10 g/mol
Exact Mass301.97
IUPAC Name2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCc1c(Cl)c(=O)oc2cc(OCC(=O)O)c(Cl)cc12
InChIInChI=1S/C12H8Cl2O5/c1-5-6-2-7(13)9(18-4-10(15)16)3-8(6)19-12(17)11(5)14/h2-3H,4H2,1H3,(H,15,16)
InChIKeyYLRPHVBNWDTTMN-UHFFFAOYSA-N
XLogP2.87
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 681430
3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one
CID 1346941
methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate
CID 907261
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338
2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 171914731
methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1294723
3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
CID 20993147
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
CID 40829705
1-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]imidazolidin-2-one
CID 7468929
2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 171388942

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid?
The IUPAC name of 2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid (CID 23986916) is 2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid.
What is the SMILES notation for 2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid?
The canonical SMILES for 2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid is Cc1c(Cl)c(=O)oc2cc(OCC(=O)O)c(Cl)cc12.
What is the InChIKey of 2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid?
The InChIKey is YLRPHVBNWDTTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O5/c1-5-6-2-7(13)9(18-4-10(15)16)3-8(6)19-12(17)11(5)14/h2-3H,4H2,1H3,(H,15,16).
What are the key properties of 2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid?
2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid has a molecular weight of 303.10 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid is sourced from PubChem (CID 23986916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).