(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C26H28ClNO6 — CID 3447835

IUPAC(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCCCCc1cc(=O)oc2cc(OC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12
InChIInChI=1S/C26H28ClNO6/c1-5-6-10-17-13-22(29)32-20-15-21(19(27)14-18(17)20)33-24(30)23(16-11-8-7-9-12-16)28-25(31)34-26(2,3)4/h7-9,11-15,23H,5-6,10H2,1-4H3,(H,28,31)
InChIKeyCVANOTIJMKBHFV-UHFFFAOYSA-N
MW485.96 g/mol
LogP5.96
Rot. Bonds7

About (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 3447835) has the molecular formula C26H28ClNO6 and a molecular weight of 485.96 g/mol. Its IUPAC name is (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Name(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
PubChem CID3447835
Molecular FormulaC26H28ClNO6
Molecular Weight485.96 g/mol
Exact Mass485.16
IUPAC Name(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCCCCc1cc(=O)oc2cc(OC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12
InChIInChI=1S/C26H28ClNO6/c1-5-6-10-17-13-22(29)32-20-15-21(19(27)14-18(17)20)33-24(30)23(16-11-8-7-9-12-16)28-25(31)34-26(2,3)4/h7-9,11-15,23H,5-6,10H2,1-4H3,(H,28,31)
InChIKeyCVANOTIJMKBHFV-UHFFFAOYSA-N
XLogP5.96
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 55.96
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-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 5221871
(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3749841
(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
(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
4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
CID 2173891
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 5238919
(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
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734
1-O-tert-butyl 2-O-(4-butyl-6-chloro-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 3718983

Frequently Asked Questions

What is the IUPAC name of (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The IUPAC name of (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 3447835) is (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The canonical SMILES for (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is CCCCc1cc(=O)oc2cc(OC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)c(Cl)cc12.
What is the InChIKey of (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The InChIKey is CVANOTIJMKBHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO6/c1-5-6-10-17-13-22(29)32-20-15-21(19(27)14-18(17)20)33-24(30)23(16-11-8-7-9-12-16)28-25(31)34-26(2,3)4/h7-9,11-15,23H,5-6,10H2,1-4H3,(H,28,31).
What are the key properties of (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 485.96 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 3447835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).