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

C21H26ClNO6 — CID 6575756

IUPAC(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1cc(=O)oc2cc(OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C21H26ClNO6/c1-11(2)7-15(23-20(26)29-21(4,5)6)19(25)28-17-10-16-13(9-14(17)22)12(3)8-18(24)27-16/h8-11,15H,7H2,1-6H3,(H,23,26)/t15-/m1/s1
InChIKeyCOBLEPBJWOTBDZ-OAHLLOKOSA-N
MW423.89 g/mol
LogP4.60
Rot. Bonds5

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

(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 6575756) 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) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID6575756
Molecular FormulaC21H26ClNO6
Molecular Weight423.89 g/mol
Exact Mass423.14
IUPAC Name(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1cc(=O)oc2cc(OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C21H26ClNO6/c1-11(2)7-15(23-20(26)29-21(4,5)6)19(25)28-17-10-16-13(9-14(17)22)12(3)8-18(24)27-16/h8-11,15H,7H2,1-6H3,(H,23,26)/t15-/m1/s1
InChIKeyCOBLEPBJWOTBDZ-OAHLLOKOSA-N
XLogP4.60
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 54.60
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'}

Analyze (6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2855940
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472317
(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3792783
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3715301
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3479441
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 5221871
methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23378462
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
CID 125495360
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 4651493

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of (6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 6575756) is (6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for (6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for (6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is Cc1cc(=O)oc2cc(OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c(Cl)cc12.
What is the InChIKey of (6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is COBLEPBJWOTBDZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26ClNO6/c1-11(2)7-15(23-20(26)29-21(4,5)6)19(25)28-17-10-16-13(9-14(17)22)12(3)8-18(24)27-16/h8-11,15H,7H2,1-6H3,(H,23,26)/t15-/m1/s1.
What are the key properties of (6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 423.89 g/mol, XLogP of 4.60, 5 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) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 6575756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).