[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate

C42H59NO3 — CID 3069871

IUPAC[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate
SMILESCc1c(C)c2c(c(C)c1OC(=O)c1ccc(Cc3ccccc3)cn1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C42H59NO3/c1-29(2)15-12-16-30(3)17-13-18-31(4)19-14-25-42(8)26-24-37-34(7)39(32(5)33(6)40(37)46-42)45-41(44)38-23-22-36(28-43-38)27-35-20-10-9-11-21-35/h9-11,20-23,28-31H,12-19,24-27H2,1-8H3
InChIKeyOOUXYQLJVWDYFC-UHFFFAOYSA-N
MW625.94 g/mol
LogP11.34
Rot. Bonds16

About [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate (PubChem CID 3069871) has the molecular formula C42H59NO3 and a molecular weight of 625.94 g/mol. Its IUPAC name is [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate.

Molecular Properties

Compound Name[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate
PubChem CID3069871
Molecular FormulaC42H59NO3
Molecular Weight625.94 g/mol
Exact Mass625.45
IUPAC Name[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate
SMILESCc1c(C)c2c(c(C)c1OC(=O)c1ccc(Cc3ccccc3)cn1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C42H59NO3/c1-29(2)15-12-16-30(3)17-13-18-31(4)19-14-25-42(8)26-24-37-34(7)39(32(5)33(6)40(37)46-42)45-41(44)38-23-22-36(28-43-38)27-35-20-10-9-11-21-35/h9-11,20-23,28-31H,12-19,24-27H2,1-8H3
InChIKeyOOUXYQLJVWDYFC-UHFFFAOYSA-N
XLogP11.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.94
LogP ≤ 511.34
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 [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate?
The IUPAC name of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate (CID 3069871) is [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate.
What is the SMILES notation for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate?
The canonical SMILES for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate is Cc1c(C)c2c(c(C)c1OC(=O)c1ccc(Cc3ccccc3)cn1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate?
The InChIKey is OOUXYQLJVWDYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59NO3/c1-29(2)15-12-16-30(3)17-13-18-31(4)19-14-25-42(8)26-24-37-34(7)39(32(5)33(6)40(37)46-42)45-41(44)38-23-22-36(28-43-38)27-35-20-10-9-11-21-35/h9-11,20-23,28-31H,12-19,24-27H2,1-8H3.
What are the key properties of [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate?
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate has a molecular weight of 625.94 g/mol, XLogP of 11.34, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-2-carboxylate is sourced from PubChem (CID 3069871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).