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

C18H20ClNO6 — CID 4637000

IUPAC(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCc1cc(=O)oc2cc(OC(=O)CNC(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C18H20ClNO6/c1-5-10-6-15(21)24-13-8-14(12(19)7-11(10)13)25-16(22)9-20-17(23)26-18(2,3)4/h6-8H,5,9H2,1-4H3,(H,20,23)
InChIKeyCKXAAIMWNPSVFO-UHFFFAOYSA-N
MW381.81 g/mol
LogP3.44
Rot. Bonds4

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

(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 4637000) has the molecular formula C18H20ClNO6 and a molecular weight of 381.81 g/mol. Its IUPAC name is (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID4637000
Molecular FormulaC18H20ClNO6
Molecular Weight381.81 g/mol
Exact Mass381.10
IUPAC Name(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCc1cc(=O)oc2cc(OC(=O)CNC(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C18H20ClNO6/c1-5-10-6-15(21)24-13-8-14(12(19)7-11(10)13)25-16(22)9-20-17(23)26-18(2,3)4/h6-8H,5,9H2,1-4H3,(H,20,23)
InChIKeyCKXAAIMWNPSVFO-UHFFFAOYSA-N
XLogP3.44
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.44
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-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3769927
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 2041366
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 5221871
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3447835
(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-(phenylmethoxycarbonylamino)propanoate
CID 3836734
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472317
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
(6-chloro-2-oxo-4-phenylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2855940
6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3715301

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 4637000) is (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCc1cc(=O)oc2cc(OC(=O)CNC(=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]acetate?
The InChIKey is CKXAAIMWNPSVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO6/c1-5-10-6-15(21)24-13-8-14(12(19)7-11(10)13)25-16(22)9-20-17(23)26-18(2,3)4/h6-8H,5,9H2,1-4H3,(H,20,23).
What are the key properties of (6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 381.81 g/mol, XLogP of 3.44, 4 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]acetate is sourced from PubChem (CID 4637000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).