ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate

C15H14Cl2O5 — CID 681430

IUPACethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1cc2oc(=O)c(Cl)c(C)c2cc1Cl
InChIInChI=1S/C15H14Cl2O5/c1-4-20-14(18)8(3)21-12-6-11-9(5-10(12)16)7(2)13(17)15(19)22-11/h5-6,8H,4H2,1-3H3/t8-/m1/s1
InChIKeyFFKVNKTXECJUPS-MRVPVSSYSA-N
MW345.18 g/mol
LogP3.74
Rot. Bonds4

About ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate

ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate (PubChem CID 681430) has the molecular formula C15H14Cl2O5 and a molecular weight of 345.18 g/mol. Its IUPAC name is ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
PubChem CID681430
Molecular FormulaC15H14Cl2O5
Molecular Weight345.18 g/mol
Exact Mass344.02
IUPAC Nameethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1cc2oc(=O)c(Cl)c(C)c2cc1Cl
InChIInChI=1S/C15H14Cl2O5/c1-4-20-14(18)8(3)21-12-6-11-9(5-10(12)16)7(2)13(17)15(19)22-11/h5-6,8H,4H2,1-3H3/t8-/m1/s1
InChIKeyFFKVNKTXECJUPS-MRVPVSSYSA-N
XLogP3.74
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545511
6-chloro-3-hexyl-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545512
2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 23986916
methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
CID 2946152
3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 42154879
methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 717399
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
CID 40829705
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 4651493
6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171911644
ethyl 2-(2,4-dichloro-3-methylphenoxy)propanoate
CID 14721691
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate
CID 98474314

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate?
The IUPAC name of ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate (CID 681430) is ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate.
What is the SMILES notation for ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate?
The canonical SMILES for ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate is CCOC(=O)[C@@H](C)Oc1cc2oc(=O)c(Cl)c(C)c2cc1Cl.
What is the InChIKey of ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate?
The InChIKey is FFKVNKTXECJUPS-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H14Cl2O5/c1-4-20-14(18)8(3)21-12-6-11-9(5-10(12)16)7(2)13(17)15(19)22-11/h5-6,8H,4H2,1-3H3/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate?
ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate has a molecular weight of 345.18 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate is sourced from PubChem (CID 681430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).