(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C21H26ClNO6 — CID 2041366

IUPAC(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C21H26ClNO6/c1-13-10-19(25)27-16-12-17(15(22)11-14(13)16)28-18(24)8-6-5-7-9-23-20(26)29-21(2,3)4/h10-12H,5-9H2,1-4H3,(H,23,26)
InChIKeyFMYNCQMDLAWYFX-UHFFFAOYSA-N
MW423.89 g/mol
LogP4.75
Rot. Bonds7

About (6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 2041366) has the molecular formula C21H26ClNO6 and a molecular weight of 423.89 g/mol. Its IUPAC name is (6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID2041366
Molecular FormulaC21H26ClNO6
Molecular Weight423.89 g/mol
Exact Mass423.14
IUPAC Name(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C21H26ClNO6/c1-13-10-19(25)27-16-12-17(15(22)11-14(13)16)28-18(24)8-6-5-7-9-23-20(26)29-21(2,3)4/h10-12H,5-9H2,1-4H3,(H,23,26)
InChIKeyFMYNCQMDLAWYFX-UHFFFAOYSA-N
XLogP4.75
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 6575756
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 4637000
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
CID 125495360
(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22598993
(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
CID 3501039
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3769927
1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 3277960
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 4823481
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-ethoxypropyl)acetamide
CID 4793959

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of (6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 2041366) is (6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for (6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for (6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is Cc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)c(Cl)cc12.
What is the InChIKey of (6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is FMYNCQMDLAWYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO6/c1-13-10-19(25)27-16-12-17(15(22)11-14(13)16)28-18(24)8-6-5-7-9-23-20(26)29-21(2,3)4/h10-12H,5-9H2,1-4H3,(H,23,26).
What are the key properties of (6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 423.89 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 2041366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).