dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate

C40H56N2O4 — CID 141477953

IUPACdimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate
SMILESCCCCCCCCN(C)c1ccccc1-c1cc(C(=O)OC)c(-c2ccccc2N(C)CCCCCCCC)cc1C(=O)OC
InChIInChI=1S/C40H56N2O4/c1-7-9-11-13-15-21-27-41(3)37-25-19-17-23-31(37)33-29-36(40(44)46-6)34(30-35(33)39(43)45-5)32-24-18-20-26-38(32)42(4)28-22-16-14-12-10-8-2/h17-20,23-26,29-30H,7-16,21-22,27-28H2,1-6H3
InChIKeyXEJJKEGTRNPBKU-UHFFFAOYSA-N
MW628.90 g/mol
LogP10.19
Rot. Bonds20

About dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate

dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate (PubChem CID 141477953) has the molecular formula C40H56N2O4 and a molecular weight of 628.90 g/mol. Its IUPAC name is dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate
PubChem CID141477953
Molecular FormulaC40H56N2O4
Molecular Weight628.90 g/mol
Exact Mass628.42
IUPAC Namedimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate
SMILESCCCCCCCCN(C)c1ccccc1-c1cc(C(=O)OC)c(-c2ccccc2N(C)CCCCCCCC)cc1C(=O)OC
InChIInChI=1S/C40H56N2O4/c1-7-9-11-13-15-21-27-41(3)37-25-19-17-23-31(37)33-29-36(40(44)46-6)34(30-35(33)39(43)45-5)32-24-18-20-26-38(32)42(4)28-22-16-14-12-10-8-2/h17-20,23-26,29-30H,7-16,21-22,27-28H2,1-6H3
InChIKeyXEJJKEGTRNPBKU-UHFFFAOYSA-N
XLogP10.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(octyl)amino]benzoic acid
CID 21437831
N',N'-dimethyl-2-[methyl(pentyl)amino]benzohydrazide
CID 67412773
methyl 2-[methyl(3-oxododecanoyl)amino]benzoate
CID 87566674
methyl 2-amino-4-[2-[ethyl(methyl)amino]phenyl]benzoate
CID 58508765
(1S)-1-[2-[methyl(pentyl)amino]phenyl]ethanol
CID 63370824
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 62027116
methyl 2-[2-cyanoethyl(methyl)amino]benzoate
CID 60694305
dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 67094697
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
2-N-butyl-1-N,2-N-dimethyl-1-N-propylbenzene-1,2-diamine
CID 142020233

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate (CID 141477953) is dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate is CCCCCCCCN(C)c1ccccc1-c1cc(C(=O)OC)c(-c2ccccc2N(C)CCCCCCCC)cc1C(=O)OC.
What is the InChIKey of dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate?
The InChIKey is XEJJKEGTRNPBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O4/c1-7-9-11-13-15-21-27-41(3)37-25-19-17-23-31(37)33-29-36(40(44)46-6)34(30-35(33)39(43)45-5)32-24-18-20-26-38(32)42(4)28-22-16-14-12-10-8-2/h17-20,23-26,29-30H,7-16,21-22,27-28H2,1-6H3.
What are the key properties of dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate?
dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate has a molecular weight of 628.90 g/mol, XLogP of 10.19, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis[2-[methyl(octyl)amino]phenyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 141477953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).