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

C13H10ClO5- — CID 6924639

IUPAC(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
SMILESCc1cc(=O)oc2cc(O[C@@H](C)C(=O)[O-])c(Cl)cc12
InChIInChI=1S/C13H11ClO5/c1-6-3-12(15)19-10-5-11(9(14)4-8(6)10)18-7(2)13(16)17/h3-5,7H,1-2H3,(H,16,17)/p-1/t7-/m0/s1
InChIKeyUBJGTVXAFAIJDS-ZETCQYMHSA-M
MW281.67 g/mol
LogP1.27
Rot. Bonds3

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

(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate (PubChem CID 6924639) has the molecular formula C13H10ClO5- and a molecular weight of 281.67 g/mol. Its IUPAC name is (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate.

Molecular Properties

Compound Name(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
PubChem CID6924639
Molecular FormulaC13H10ClO5-
Molecular Weight281.67 g/mol
Exact Mass281.02
IUPAC Name(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
SMILESCc1cc(=O)oc2cc(O[C@@H](C)C(=O)[O-])c(Cl)cc12
InChIInChI=1S/C13H11ClO5/c1-6-3-12(15)19-10-5-11(9(14)4-8(6)10)18-7(2)13(16)17/h3-5,7H,1-2H3,(H,16,17)/p-1/t7-/m0/s1
InChIKeyUBJGTVXAFAIJDS-ZETCQYMHSA-M
XLogP1.27
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 51.27
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

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 3681882
(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 6943031
(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7632023
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
CID 125495360
6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one
CID 171912306
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345390
methyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 4914802
6,7-bis(1-hydroxyethoxy)-4-methylchromen-2-one
CID 20526547
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate?
The IUPAC name of (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate (CID 6924639) is (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate.
What is the SMILES notation for (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate?
The canonical SMILES for (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate is Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)[O-])c(Cl)cc12.
What is the InChIKey of (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate?
The InChIKey is UBJGTVXAFAIJDS-ZETCQYMHSA-M. The full InChI is InChI=1S/C13H11ClO5/c1-6-3-12(15)19-10-5-11(9(14)4-8(6)10)18-7(2)13(16)17/h3-5,7H,1-2H3,(H,16,17)/p-1/t7-/m0/s1.
What are the key properties of (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate?
(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate has a molecular weight of 281.67 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate is sourced from PubChem (CID 6924639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).