[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate

C42H57Cl2NO3 — CID 89023148

IUPAC[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCc1cc(OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)c(C)c2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C42H57Cl2NO3/c1-28(2)14-10-15-29(3)16-11-17-30(4)18-13-24-42(7)25-23-34-32(6)38(26-31(5)41(34)48-42)47-39(46)27-33-19-8-9-22-37(33)45-40-35(43)20-12-21-36(40)44/h8-9,12,19-22,26,28-30,45H,10-11,13-18,23-25,27H2,1-7H3
InChIKeyKHKCPYLPORJJLA-UHFFFAOYSA-N
MW694.83 g/mol
LogP13.02
Rot. Bonds17

About [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate

[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate (PubChem CID 89023148) has the molecular formula C42H57Cl2NO3 and a molecular weight of 694.83 g/mol. Its IUPAC name is [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate.

Molecular Properties

Compound Name[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
PubChem CID89023148
Molecular FormulaC42H57Cl2NO3
Molecular Weight694.83 g/mol
Exact Mass693.37
IUPAC Name[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCc1cc(OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)c(C)c2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C42H57Cl2NO3/c1-28(2)14-10-15-29(3)16-11-17-30(4)18-13-24-42(7)25-23-34-32(6)38(26-31(5)41(34)48-42)47-39(46)27-33-19-8-9-22-37(33)45-40-35(43)20-12-21-36(40)44/h8-9,12,19-22,26,28-30,45H,10-11,13-18,23-25,27H2,1-7H3
InChIKeyKHKCPYLPORJJLA-UHFFFAOYSA-N
XLogP13.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 513.02
H-Bond Donors ≤ 51
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 [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The IUPAC name of [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate (CID 89023148) is [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate.
What is the SMILES notation for [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The canonical SMILES for [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate is Cc1cc(OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)c(C)c2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2.
What is the InChIKey of [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The InChIKey is KHKCPYLPORJJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57Cl2NO3/c1-28(2)14-10-15-29(3)16-11-17-30(4)18-13-24-42(7)25-23-34-32(6)38(26-31(5)41(34)48-42)47-39(46)27-33-19-8-9-22-37(33)45-40-35(43)20-12-21-36(40)44/h8-9,12,19-22,26,28-30,45H,10-11,13-18,23-25,27H2,1-7H3.
What are the key properties of [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate has a molecular weight of 694.83 g/mol, XLogP of 13.02, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[2-(2,6-dichloroanilino)phenyl]acetate is sourced from PubChem (CID 89023148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).