methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate

C19H15ClO5 — CID 7345390

IUPACmethyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
SMILESCOC(=O)[C@@H](Oc1cc2oc(=O)cc(C)c2cc1Cl)c1ccccc1
InChIInChI=1S/C19H15ClO5/c1-11-8-17(21)24-15-10-16(14(20)9-13(11)15)25-18(19(22)23-2)12-6-4-3-5-7-12/h3-10,18H,1-2H3/t18-/m0/s1
InChIKeyXOBIBUWVFPBDIF-SFHVURJKSA-N
MW358.78 g/mol
LogP4.05
Rot. Bonds4

About methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate

methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate (PubChem CID 7345390) has the molecular formula C19H15ClO5 and a molecular weight of 358.78 g/mol. Its IUPAC name is methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
PubChem CID7345390
Molecular FormulaC19H15ClO5
Molecular Weight358.78 g/mol
Exact Mass358.06
IUPAC Namemethyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
SMILESCOC(=O)[C@@H](Oc1cc2oc(=O)cc(C)c2cc1Cl)c1ccccc1
InChIInChI=1S/C19H15ClO5/c1-11-8-17(21)24-15-10-16(14(20)9-13(11)15)25-18(19(22)23-2)12-6-4-3-5-7-12/h3-10,18H,1-2H3/t18-/m0/s1
InChIKeyXOBIBUWVFPBDIF-SFHVURJKSA-N
XLogP4.05
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 54.05
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

methyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 4914802
methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 42235094
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 3681882
(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 6924639
methyl (2R)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy-2-phenylacetate
CID 1304742
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-cyclopropyl-2-phenylacetamide
CID 24520446
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(1-phenylbutyl)acetamide
CID 55366055
methyl 2-(2-chlorophenoxy)-2-phenylacetate
CID 102391876
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
methyl 2-phenyl-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetate
CID 2939978
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
CID 125495360

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate?
The IUPAC name of methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate (CID 7345390) is methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate is COC(=O)[C@@H](Oc1cc2oc(=O)cc(C)c2cc1Cl)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate?
The InChIKey is XOBIBUWVFPBDIF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15ClO5/c1-11-8-17(21)24-15-10-16(14(20)9-13(11)15)25-18(19(22)23-2)12-6-4-3-5-7-12/h3-10,18H,1-2H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate?
methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate has a molecular weight of 358.78 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate is sourced from PubChem (CID 7345390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).