(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C25H26ClNO6 — CID 5221871

IUPAC(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCCCc1cc(=O)oc2cc(OC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12
InChIInChI=1S/C25H26ClNO6/c1-5-9-16-12-21(28)31-19-14-20(18(26)13-17(16)19)32-23(29)22(15-10-7-6-8-11-15)27-24(30)33-25(2,3)4/h6-8,10-14,22H,5,9H2,1-4H3,(H,27,30)
InChIKeyAXERJOLHOIUNES-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.57
Rot. Bonds6

About (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 5221871) has the molecular formula C25H26ClNO6 and a molecular weight of 471.94 g/mol. Its IUPAC name is (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Name(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
PubChem CID5221871
Molecular FormulaC25H26ClNO6
Molecular Weight471.94 g/mol
Exact Mass471.14
IUPAC Name(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCCCc1cc(=O)oc2cc(OC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12
InChIInChI=1S/C25H26ClNO6/c1-5-9-16-12-21(28)31-19-14-20(18(26)13-17(16)19)32-23(29)22(15-10-7-6-8-11-15)27-24(30)33-25(2,3)4/h6-8,10-14,22H,5,9H2,1-4H3,(H,27,30)
InChIKeyAXERJOLHOIUNES-UHFFFAOYSA-N
XLogP5.57
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.57
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

(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3447835
(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) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3769927
(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3749841
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 4637000
(6-chloro-2-oxo-4-phenylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2855940
(2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4908796
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472317
(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 6575756
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734
6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
CID 886362

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The IUPAC name of (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 5221871) is (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The canonical SMILES for (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is CCCc1cc(=O)oc2cc(OC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12.
What is the InChIKey of (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The InChIKey is AXERJOLHOIUNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO6/c1-5-9-16-12-21(28)31-19-14-20(18(26)13-17(16)19)32-23(29)22(15-10-7-6-8-11-15)27-24(30)33-25(2,3)4/h6-8,10-14,22H,5,9H2,1-4H3,(H,27,30).
What are the key properties of (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 471.94 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 5221871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).