5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

C37H59NO3 — CID 10578885

IUPAC5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(COc3ccc(N(C)C)cc3)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C37H59NO3/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-23-37(7)24-22-33-34(35(39)29(5)30(6)36(33)41-37)25-40-32-20-18-31(19-21-32)38(8)9/h18-21,26-28,39H,10-17,22-25H2,1-9H3
InChIKeyPRFDJLITTVPFPY-UHFFFAOYSA-N
MW565.88 g/mol
LogP10.18
Rot. Bonds16

About 5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (PubChem CID 10578885) has the molecular formula C37H59NO3 and a molecular weight of 565.88 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
PubChem CID10578885
Molecular FormulaC37H59NO3
Molecular Weight565.88 g/mol
Exact Mass565.45
IUPAC Name5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(COc3ccc(N(C)C)cc3)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C37H59NO3/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-23-37(7)24-22-33-34(35(39)29(5)30(6)36(33)41-37)25-40-32-20-18-31(19-21-32)38(8)9/h18-21,26-28,39H,10-17,22-25H2,1-9H3
InChIKeyPRFDJLITTVPFPY-UHFFFAOYSA-N
XLogP10.18
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.88
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The IUPAC name of 5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (CID 10578885) is 5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The canonical SMILES for 5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(COc3ccc(N(C)C)cc3)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of 5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The InChIKey is PRFDJLITTVPFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59NO3/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-23-37(7)24-22-33-34(35(39)29(5)30(6)36(33)41-37)25-40-32-20-18-31(19-21-32)38(8)9/h18-21,26-28,39H,10-17,22-25H2,1-9H3.
What are the key properties of 5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 565.88 g/mol, XLogP of 10.18, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenoxy]methyl]-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 10578885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).