[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate

C40H55NO3 — CID 170633549

IUPAC[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC3)cc1-c1ccccn1
InChIInChI=1S/C40H55NO3/c1-28(2)13-10-14-29(3)15-11-16-30(4)17-12-24-40(7)25-23-33-21-22-37(32(6)38(33)44-40)43-39(42)34-20-19-31(5)35(27-34)36-18-8-9-26-41-36/h8-9,18-22,26-30H,10-17,23-25H2,1-7H3
InChIKeyKJGKBNLOMFNOQH-UHFFFAOYSA-N
MW597.88 g/mol
LogP11.11
Rot. Bonds15

About [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate

[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate (PubChem CID 170633549) has the molecular formula C40H55NO3 and a molecular weight of 597.88 g/mol. Its IUPAC name is [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate.

Molecular Properties

Compound Name[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate
PubChem CID170633549
Molecular FormulaC40H55NO3
Molecular Weight597.88 g/mol
Exact Mass597.42
IUPAC Name[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC3)cc1-c1ccccn1
InChIInChI=1S/C40H55NO3/c1-28(2)13-10-14-29(3)15-11-16-30(4)17-12-24-40(7)25-23-33-21-22-37(32(6)38(33)44-40)43-39(42)34-20-19-31(5)35(27-34)36-18-8-9-26-41-36/h8-9,18-22,26-30H,10-17,23-25H2,1-7H3
InChIKeyKJGKBNLOMFNOQH-UHFFFAOYSA-N
XLogP11.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.88
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tocopheryl Nicotinate
CID 27990
3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl nicotinate
CID 5500
4-(Methoxycarbonyl)phenyl 4-(5-pentylpyridin-2-yl)benzoate
CID 3288209
[2-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] pyridine-3-carboxylate
CID 14057643
1-Methoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one
CID 24818804
1-Methoxy-6-(2-pyridin-2-ylethynyl)xanthen-9-one
CID 24818806
5-Methoxy-7-pentyl-3-(pyridin-3-ylmethyl)chromen-2-one
CID 138453522
5-Methoxy-7-pentyl-3-(pyridin-2-ylmethyl)chromen-2-one
CID 164624856
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 66573715
Alpha-tocopherol 5-n-butyl-2-pyridinecarboxylate
CID 134999
2-Pyridinecarboxylic acid, 5-(phenylmethyl)-, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester
CID 3069871
ZnAF-2 DA
CID 16760714

Frequently Asked Questions

What is the IUPAC name of [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate?
The IUPAC name of [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate (CID 170633549) is [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate.
What is the SMILES notation for [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate?
The canonical SMILES for [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(c2C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC3)cc1-c1ccccn1.
What is the InChIKey of [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate?
The InChIKey is KJGKBNLOMFNOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55NO3/c1-28(2)13-10-14-29(3)15-11-16-30(4)17-12-24-40(7)25-23-33-21-22-37(32(6)38(33)44-40)43-39(42)34-20-19-31(5)35(27-34)36-18-8-9-26-41-36/h8-9,18-22,26-30H,10-17,23-25H2,1-7H3.
What are the key properties of [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate?
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate has a molecular weight of 597.88 g/mol, XLogP of 11.11, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-7-yl] 4-methyl-3-pyridin-2-ylbenzoate is sourced from PubChem (CID 170633549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).