bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate

C40H64N2O5 — CID 174992512

IUPACbis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate
SMILESCCCCCCCCCCCCNc1ccc(OC(=O)CC(O)C(=O)Oc2ccc(NCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C40H64N2O5/c1-3-5-7-9-11-13-15-17-19-21-31-41-34-23-27-36(28-24-34)46-39(44)33-38(43)40(45)47-37-29-25-35(26-30-37)42-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,38,41-43H,3-22,31-33H2,1-2H3
InChIKeyAERBVPIDAFKEBH-UHFFFAOYSA-N
MW652.96 g/mol
LogP10.61
Rot. Bonds29

About bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate

bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate (PubChem CID 174992512) has the molecular formula C40H64N2O5 and a molecular weight of 652.96 g/mol. Its IUPAC name is bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate
PubChem CID174992512
Molecular FormulaC40H64N2O5
Molecular Weight652.96 g/mol
Exact Mass652.48
IUPAC Namebis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate
SMILESCCCCCCCCCCCCNc1ccc(OC(=O)CC(O)C(=O)Oc2ccc(NCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C40H64N2O5/c1-3-5-7-9-11-13-15-17-19-21-31-41-34-23-27-36(28-24-34)46-39(44)33-38(43)40(45)47-37-29-25-35(26-30-37)42-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,38,41-43H,3-22,31-33H2,1-2H3
InChIKeyAERBVPIDAFKEBH-UHFFFAOYSA-N
XLogP10.61
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.96
LogP ≤ 510.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(heptadecylamino)phenyl] 2-oxopropanoate
CID 70544891
phenyl 3-[4-(decylamino)phenyl]propanoate
CID 20525929
3-[4-(hexylamino)phenoxy]propanamide
CID 43676527
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
[4-(3-methylbutylamino)phenyl] 3-methylbutanoate
CID 82531862
ethyl 2-[4-(hexadecylamino)phenyl]butanoate
CID 20525859
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate
CID 21318891
[4-(butylamino)phenyl] 2-methylnonan-2-yl carbonate;molecular hydrogen
CID 143789850
4-[(E)-3-[4-(hexadecylamino)phenyl]prop-2-enoyl]oxy-3-hydroxybutanoic acid
CID 70543846
N-hexyl-4-phenoxyaniline
CID 28876890

Frequently Asked Questions

What is the IUPAC name of bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate?
The IUPAC name of bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate (CID 174992512) is bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate.
What is the SMILES notation for bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate?
The canonical SMILES for bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate is CCCCCCCCCCCCNc1ccc(OC(=O)CC(O)C(=O)Oc2ccc(NCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate?
The InChIKey is AERBVPIDAFKEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O5/c1-3-5-7-9-11-13-15-17-19-21-31-41-34-23-27-36(28-24-34)46-39(44)33-38(43)40(45)47-37-29-25-35(26-30-37)42-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,38,41-43H,3-22,31-33H2,1-2H3.
What are the key properties of bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate?
bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate has a molecular weight of 652.96 g/mol, XLogP of 10.61, 29 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate is sourced from PubChem (CID 174992512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).