1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol

C22H31ClN2O2 — CID 54172956

IUPAC1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol
SMILESCCCCCCC=CCCC(Cl)Cc1ccccc1Nn1c(O)ccc1O
InChIInChI=1S/C22H31ClN2O2/c1-2-3-4-5-6-7-8-9-13-19(23)17-18-12-10-11-14-20(18)24-25-21(26)15-16-22(25)27/h7-8,10-12,14-16,19,24,26-27H,2-6,9,13,17H2,1H3
InChIKeyFRNIQGAXQIRSEW-UHFFFAOYSA-N
MW390.96 g/mol
LogP6.23
Rot. Bonds12

About 1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol

1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol (PubChem CID 54172956) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol
PubChem CID54172956
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC Name1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol
SMILESCCCCCCC=CCCC(Cl)Cc1ccccc1Nn1c(O)ccc1O
InChIInChI=1S/C22H31ClN2O2/c1-2-3-4-5-6-7-8-9-13-19(23)17-18-12-10-11-14-20(18)24-25-21(26)15-16-22(25)27/h7-8,10-12,14-16,19,24,26-27H,2-6,9,13,17H2,1H3
InChIKeyFRNIQGAXQIRSEW-UHFFFAOYSA-N
XLogP6.23
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.96
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol?
The IUPAC name of 1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol (CID 54172956) is 1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol.
What is the SMILES notation for 1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol?
The canonical SMILES for 1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol is CCCCCCC=CCCC(Cl)Cc1ccccc1Nn1c(O)ccc1O.
What is the InChIKey of 1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol?
The InChIKey is FRNIQGAXQIRSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O2/c1-2-3-4-5-6-7-8-9-13-19(23)17-18-12-10-11-14-20(18)24-25-21(26)15-16-22(25)27/h7-8,10-12,14-16,19,24,26-27H,2-6,9,13,17H2,1H3.
What are the key properties of 1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol?
1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol has a molecular weight of 390.96 g/mol, XLogP of 6.23, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorododec-5-enyl)anilino]pyrrole-2,5-diol is sourced from PubChem (CID 54172956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).