[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate

C27H31NO6 — CID 19186968

IUPAC[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCC(C)C)c(=O)oc3c2)c(C(C)(C)C)c1
InChIInChI=1S/C27H31NO6/c1-16(2)14-28-25(30)20-12-18-8-9-19(13-23(18)34-26(20)31)33-24(29)15-32-22-10-7-17(3)11-21(22)27(4,5)6/h7-13,16H,14-15H2,1-6H3,(H,28,30)
InChIKeyFHFUJIIXGCPAAM-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.77
Rot. Bonds7

About [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate

[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate (PubChem CID 19186968) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate.

Molecular Properties

Compound Name[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
PubChem CID19186968
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCC(C)C)c(=O)oc3c2)c(C(C)(C)C)c1
InChIInChI=1S/C27H31NO6/c1-16(2)14-28-25(30)20-12-18-8-9-19(13-23(18)34-26(20)31)33-24(29)15-32-22-10-7-17(3)11-21(22)27(4,5)6/h7-13,16H,14-15H2,1-6H3,(H,28,30)
InChIKeyFHFUJIIXGCPAAM-UHFFFAOYSA-N
XLogP4.77
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.77
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

[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19187096
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19185533
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19186723
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19186766
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19180093
2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid
CID 20993682
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187026
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate
CID 19186991
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19186708

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate?
The IUPAC name of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate (CID 19186968) is [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate.
What is the SMILES notation for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate?
The canonical SMILES for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc3cc(C(=O)NCC(C)C)c(=O)oc3c2)c(C(C)(C)C)c1.
What is the InChIKey of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate?
The InChIKey is FHFUJIIXGCPAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6/c1-16(2)14-28-25(30)20-12-18-8-9-19(13-23(18)34-26(20)31)33-24(29)15-32-22-10-7-17(3)11-21(22)27(4,5)6/h7-13,16H,14-15H2,1-6H3,(H,28,30).
What are the key properties of [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate?
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate has a molecular weight of 465.55 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate is sourced from PubChem (CID 19186968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).