1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol

C28H42ClNO2 — CID 57135752

IUPAC1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol
SMILESCCCCCCCCCCCCCCC=CCCc1cc(O)n(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C28H42ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23-27(31)30(28(24)32)26-21-19-25(29)20-22-26/h15-16,19-23,31-32H,2-14,17-18H2,1H3
InChIKeyGOUYPOVUMGFJBA-UHFFFAOYSA-N
MW460.10 g/mol
LogP9.12
Rot. Bonds17

About 1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol

1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol (PubChem CID 57135752) has the molecular formula C28H42ClNO2 and a molecular weight of 460.10 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol
PubChem CID57135752
Molecular FormulaC28H42ClNO2
Molecular Weight460.10 g/mol
Exact Mass459.29
IUPAC Name1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol
SMILESCCCCCCCCCCCCCCC=CCCc1cc(O)n(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C28H42ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23-27(31)30(28(24)32)26-21-19-25(29)20-22-26/h15-16,19-23,31-32H,2-14,17-18H2,1H3
InChIKeyGOUYPOVUMGFJBA-UHFFFAOYSA-N
XLogP9.12
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.10
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-undec-3-enylbenzene-1,3-diol
CID 71437101
(E)-1-(4-chlorophenyl)non-2-en-1-ol
CID 11184335
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CID 87911315
5-[(E)-heptadec-4-enyl]benzene-1,3-diol
CID 11348570
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
5-chloro-2-dodecylphenol
CID 102279992
1-[(E)-heptadec-3-enyl]naphthalene
CID 101307582
1-[(E)-docos-3-enyl]naphthalene
CID 101307762
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(24Z)-hexatriaconta-9,24-diene
CID 173127472
nonacos-6-ene
CID 25200821

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol?
The IUPAC name of 1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol (CID 57135752) is 1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol.
What is the SMILES notation for 1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol?
The canonical SMILES for 1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol is CCCCCCCCCCCCCCC=CCCc1cc(O)n(-c2ccc(Cl)cc2)c1O.
What is the InChIKey of 1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol?
The InChIKey is GOUYPOVUMGFJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23-27(31)30(28(24)32)26-21-19-25(29)20-22-26/h15-16,19-23,31-32H,2-14,17-18H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol?
1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol has a molecular weight of 460.10 g/mol, XLogP of 9.12, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-octadec-3-enylpyrrole-2,5-diol is sourced from PubChem (CID 57135752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).