(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid

C15H15ClO5 — CID 938033

IUPAC(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
SMILESCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)O)c(Cl)cc12
InChIInChI=1S/C15H15ClO5/c1-3-4-9-5-14(17)21-12-7-13(11(16)6-10(9)12)20-8(2)15(18)19/h5-8H,3-4H2,1-2H3,(H,18,19)/t8-/m1/s1
InChIKeyMGULNSAVHAUNKV-MRVPVSSYSA-N
MW310.73 g/mol
LogP3.25
Rot. Bonds5

About (2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid

(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid (PubChem CID 938033) has the molecular formula C15H15ClO5 and a molecular weight of 310.73 g/mol. Its IUPAC name is (2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
PubChem CID938033
Molecular FormulaC15H15ClO5
Molecular Weight310.73 g/mol
Exact Mass310.06
IUPAC Name(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
SMILESCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)O)c(Cl)cc12
InChIInChI=1S/C15H15ClO5/c1-3-4-9-5-14(17)21-12-7-13(11(16)6-10(9)12)20-8(2)15(18)19/h5-8H,3-4H2,1-2H3,(H,18,19)/t8-/m1/s1
InChIKeyMGULNSAVHAUNKV-MRVPVSSYSA-N
XLogP3.25
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 53.25
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

4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
CID 2173891
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
CID 886362
(2S)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-(3-morpholin-4-ylpropyl)propanamide
CID 29034234
prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 23963113
2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-[3-(dimethylamino)propyl]acetamide
CID 4901940
6-chloro-4-ethyl-7-[(1R)-1-phenylethoxy]chromen-2-one
CID 7375637
6-chloro-4-ethyl-7-(1-phenylethoxy)chromen-2-one
CID 2917581
(2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 7632762
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 5221871
6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one
CID 23911560
2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 4975664

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid?
The IUPAC name of (2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid (CID 938033) is (2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid.
What is the SMILES notation for (2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid?
The canonical SMILES for (2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid is CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)O)c(Cl)cc12.
What is the InChIKey of (2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid?
The InChIKey is MGULNSAVHAUNKV-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H15ClO5/c1-3-4-9-5-14(17)21-12-7-13(11(16)6-10(9)12)20-8(2)15(18)19/h5-8H,3-4H2,1-2H3,(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid?
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid has a molecular weight of 310.73 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid is sourced from PubChem (CID 938033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).