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

C27H36N2O4 — CID 19023968

IUPAC[2-[butyl-(4,6-dimethyl-2-pyridinyl)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)c1cc(C)cc(C)n1
InChIInChI=1S/C27H36N2O4/c1-9-10-13-29(23-15-16(2)14-17(3)28-23)26(31)27(8)12-11-22-20(6)24(32-21(7)30)18(4)19(5)25(22)33-27/h14-15H,9-13H2,1-8H3
InChIKeyMFUCZSIRNUXZGS-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.47
Rot. Bonds6

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

[2-[butyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 19023968) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is [2-[butyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[butyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID19023968
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name[2-[butyl-(4,6-dimethyl-2-pyridinyl)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)c1cc(C)cc(C)n1
InChIInChI=1S/C27H36N2O4/c1-9-10-13-29(23-15-16(2)14-17(3)28-23)26(31)27(8)12-11-22-20(6)24(32-21(7)30)18(4)19(5)25(22)33-27/h14-15H,9-13H2,1-8H3
InChIKeyMFUCZSIRNUXZGS-UHFFFAOYSA-N
XLogP5.47
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4,6-dimethyl-2-pyridinyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[butyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 19023968) is [2-[butyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[butyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[butyl-(4,6-dimethyl-2-pyridinyl)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)c1cc(C)cc(C)n1.
What is the InChIKey of [2-[butyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is MFUCZSIRNUXZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-9-10-13-29(23-15-16(2)14-17(3)28-23)26(31)27(8)12-11-22-20(6)24(32-21(7)30)18(4)19(5)25(22)33-27/h14-15H,9-13H2,1-8H3.
What are the key properties of [2-[butyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[butyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 452.60 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 19023968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).