[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate

C27H30N2O6 — CID 46873631

IUPAC[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
SMILESCNCCOc1ccc2cc(NC(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3)c(=O)oc2c1C
InChIInChI=1S/C27H30N2O6/c1-16(2)6-7-19-14-21(9-11-24(19)34-18(4)30)26(31)29-22-15-20-8-10-23(33-13-12-28-5)17(3)25(20)35-27(22)32/h6,8-11,14-15,28H,7,12-13H2,1-5H3,(H,29,31)
InChIKeyPOHIGAAUFISIOF-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.39
Rot. Bonds9

About [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate

[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate (PubChem CID 46873631) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
PubChem CID46873631
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
SMILESCNCCOc1ccc2cc(NC(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3)c(=O)oc2c1C
InChIInChI=1S/C27H30N2O6/c1-16(2)6-7-19-14-21(9-11-24(19)34-18(4)30)26(31)29-22-15-20-8-10-23(33-13-12-28-5)17(3)25(20)35-27(22)32/h6,8-11,14-15,28H,7,12-13H2,1-5H3,(H,29,31)
InChIKeyPOHIGAAUFISIOF-UHFFFAOYSA-N
XLogP4.39
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate (CID 46873631) is [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate is CNCCOc1ccc2cc(NC(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3)c(=O)oc2c1C.
What is the InChIKey of [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
The InChIKey is POHIGAAUFISIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-16(2)6-7-19-14-21(9-11-24(19)34-18(4)30)26(31)29-22-15-20-8-10-23(33-13-12-28-5)17(3)25(20)35-27(22)32/h6,8-11,14-15,28H,7,12-13H2,1-5H3,(H,29,31).
What are the key properties of [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate?
[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate has a molecular weight of 478.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 46873631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).