(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate

C19H23O5- — CID 7101778

IUPAC(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
SMILESCCCCCc1c(C)c2ccc(O[C@@H](CC)C(=O)[O-])cc2oc1=O
InChIInChI=1S/C19H24O5/c1-4-6-7-8-15-12(3)14-10-9-13(11-17(14)24-19(15)22)23-16(5-2)18(20)21/h9-11,16H,4-8H2,1-3H3,(H,20,21)/p-1/t16-/m0/s1
InChIKeyANOQLUYMPCZOPM-INIZCTEOSA-M
MW331.39 g/mol
LogP2.74
Rot. Bonds8

About (2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate

(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate (PubChem CID 7101778) has the molecular formula C19H23O5- and a molecular weight of 331.39 g/mol. Its IUPAC name is (2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate.

Molecular Properties

Compound Name(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
PubChem CID7101778
Molecular FormulaC19H23O5-
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
SMILESCCCCCc1c(C)c2ccc(O[C@@H](CC)C(=O)[O-])cc2oc1=O
InChIInChI=1S/C19H24O5/c1-4-6-7-8-15-12(3)14-10-9-13(11-17(14)24-19(15)22)23-16(5-2)18(20)21/h9-11,16H,4-8H2,1-3H3,(H,20,21)/p-1/t16-/m0/s1
InChIKeyANOQLUYMPCZOPM-INIZCTEOSA-M
XLogP2.74
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083972
(2S)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083970
ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1009323
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3842138
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
CID 7086444
2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 3706072
(2S)-2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 6922533
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate?
The IUPAC name of (2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate (CID 7101778) is (2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate.
What is the SMILES notation for (2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate?
The canonical SMILES for (2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate is CCCCCc1c(C)c2ccc(O[C@@H](CC)C(=O)[O-])cc2oc1=O.
What is the InChIKey of (2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate?
The InChIKey is ANOQLUYMPCZOPM-INIZCTEOSA-M. The full InChI is InChI=1S/C19H24O5/c1-4-6-7-8-15-12(3)14-10-9-13(11-17(14)24-19(15)22)23-16(5-2)18(20)21/h9-11,16H,4-8H2,1-3H3,(H,20,21)/p-1/t16-/m0/s1.
What are the key properties of (2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate?
(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate has a molecular weight of 331.39 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate is sourced from PubChem (CID 7101778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).