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

C29H40N2O4 — CID 19023977

IUPAC[2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCCCCCCN(C(=O)C1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1cc(C)cc(C)n1
InChIInChI=1S/C29H40N2O4/c1-9-10-11-12-15-31(25-17-18(2)16-19(3)30-25)28(33)29(8)14-13-24-22(6)26(34-23(7)32)20(4)21(5)27(24)35-29/h16-17H,9-15H2,1-8H3
InChIKeyVVTAJRXBCAZYCD-UHFFFAOYSA-N
MW480.65 g/mol
LogP6.25
Rot. Bonds8

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

[2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 19023977) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is [2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID19023977
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name[2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCCCCCCN(C(=O)C1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1cc(C)cc(C)n1
InChIInChI=1S/C29H40N2O4/c1-9-10-11-12-15-31(25-17-18(2)16-19(3)30-25)28(33)29(8)14-13-24-22(6)26(34-23(7)32)20(4)21(5)27(24)35-29/h16-17H,9-15H2,1-8H3
InChIKeyVVTAJRXBCAZYCD-UHFFFAOYSA-N
XLogP6.25
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 19023977) is [2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CCCCCCN(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-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is VVTAJRXBCAZYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-9-10-11-12-15-31(25-17-18(2)16-19(3)30-25)28(33)29(8)14-13-24-22(6)26(34-23(7)32)20(4)21(5)27(24)35-29/h16-17H,9-15H2,1-8H3.
What are the key properties of [2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 480.65 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethyl-2-pyridinyl)-hexylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 19023977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).