[2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C26H33NO4 — CID 19023992

IUPAC[2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCCCCN(C(=O)C1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1ccccc1
InChIInChI=1S/C26H33NO4/c1-7-8-16-27(21-12-10-9-11-13-21)25(29)26(6)15-14-22-19(4)23(30-20(5)28)17(2)18(3)24(22)31-26/h9-13H,7-8,14-16H2,1-6H3
InChIKeyKPEQWVREKKBKSO-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.45
Rot. Bonds6

About [2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 19023992) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is [2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID19023992
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name[2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCCCCN(C(=O)C1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1ccccc1
InChIInChI=1S/C26H33NO4/c1-7-8-16-27(21-12-10-9-11-13-21)25(29)26(6)15-14-22-19(4)23(30-20(5)28)17(2)18(3)24(22)31-26/h9-13H,7-8,14-16H2,1-6H3
InChIKeyKPEQWVREKKBKSO-UHFFFAOYSA-N
XLogP5.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 19023992) is [2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CCCCN(C(=O)C1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1ccccc1.
What is the InChIKey of [2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is KPEQWVREKKBKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-7-8-16-27(21-12-10-9-11-13-21)25(29)26(6)15-14-22-19(4)23(30-20(5)28)17(2)18(3)24(22)31-26/h9-13H,7-8,14-16H2,1-6H3.
What are the key properties of [2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 423.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 19023992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).