(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H24ClNO6 — CID 3769927

IUPAC(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCc1cc(=O)oc2cc(OC(=O)C(CC)NC(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C20H24ClNO6/c1-6-11-8-17(23)26-15-10-16(13(21)9-12(11)15)27-18(24)14(7-2)22-19(25)28-20(3,4)5/h8-10,14H,6-7H2,1-5H3,(H,22,25)
InChIKeyXPIRRMATEDONSK-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.22
Rot. Bonds5

About (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 3769927) has the molecular formula C20H24ClNO6 and a molecular weight of 409.87 g/mol. Its IUPAC name is (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID3769927
Molecular FormulaC20H24ClNO6
Molecular Weight409.87 g/mol
Exact Mass409.13
IUPAC Name(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCc1cc(=O)oc2cc(OC(=O)C(CC)NC(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C20H24ClNO6/c1-6-11-8-17(23)26-15-10-16(13(21)9-12(11)15)27-18(24)14(7-2)22-19(25)28-20(3,4)5/h8-10,14H,6-7H2,1-5H3,(H,22,25)
InChIKeyXPIRRMATEDONSK-UHFFFAOYSA-N
XLogP4.22
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472317
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 4637000
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 5221871
(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 6575756
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3447835
(6-chloro-2-oxo-4-phenylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2855940
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3715301
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3759620
(6-chloro-4-ethyl-2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 4310706
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 2041366
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 5238919

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 3769927) is (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCc1cc(=O)oc2cc(OC(=O)C(CC)NC(=O)OC(C)(C)C)c(Cl)cc12.
What is the InChIKey of (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is XPIRRMATEDONSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO6/c1-6-11-8-17(23)26-15-10-16(13(21)9-12(11)15)27-18(24)14(7-2)22-19(25)28-20(3,4)5/h8-10,14H,6-7H2,1-5H3,(H,22,25).
What are the key properties of (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 409.87 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 3769927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).