(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate

C21H24ClNO5 — CID 42925754

IUPAC(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate
SMILESCCc1cc2oc(=O)cc(COC(=O)C(NC(C)=O)C3CCCC3)c2cc1Cl
InChIInChI=1S/C21H24ClNO5/c1-3-13-8-18-16(10-17(13)22)15(9-19(25)28-18)11-27-21(26)20(23-12(2)24)14-6-4-5-7-14/h8-10,14,20H,3-7,11H2,1-2H3,(H,23,24)
InChIKeyDJHCICHPSGEHKS-UHFFFAOYSA-N
MW405.88 g/mol
LogP3.75
Rot. Bonds6

About (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate

(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate (PubChem CID 42925754) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate.

Molecular Properties

Compound Name(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate
PubChem CID42925754
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate
SMILESCCc1cc2oc(=O)cc(COC(=O)C(NC(C)=O)C3CCCC3)c2cc1Cl
InChIInChI=1S/C21H24ClNO5/c1-3-13-8-18-16(10-17(13)22)15(9-19(25)28-18)11-27-21(26)20(23-12(2)24)14-6-4-5-7-14/h8-10,14,20H,3-7,11H2,1-2H3,(H,23,24)
InChIKeyDJHCICHPSGEHKS-UHFFFAOYSA-N
XLogP3.75
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311262
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate
CID 39967300
6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one
CID 111113877
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98283157
6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 111543770
1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42926322
(7-hydroxy-2-oxochromen-4-yl)methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 30793302
(7-hydroxy-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 30793303
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 4844947
6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one
CID 55470792
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579962
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate?
The IUPAC name of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate (CID 42925754) is (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate.
What is the SMILES notation for (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate?
The canonical SMILES for (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate is CCc1cc2oc(=O)cc(COC(=O)C(NC(C)=O)C3CCCC3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate?
The InChIKey is DJHCICHPSGEHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-3-13-8-18-16(10-17(13)22)15(9-19(25)28-18)11-27-21(26)20(23-12(2)24)14-6-4-5-7-14/h8-10,14,20H,3-7,11H2,1-2H3,(H,23,24).
What are the key properties of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate?
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate has a molecular weight of 405.88 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate is sourced from PubChem (CID 42925754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).