3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C24H34ClNO3 — CID 110582527

IUPAC3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCCCCCCCCCN1C(=O)C(Cl)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C24H34ClNO3/c1-4-5-6-7-8-9-10-11-16-26-23(27)21(22(25)24(26)28)19-12-14-20(15-13-19)29-17-18(2)3/h12-15,18H,4-11,16-17H2,1-3H3
InChIKeyIKEATEWVGRNVGU-UHFFFAOYSA-N
MW419.99 g/mol
LogP6.18
Rot. Bonds13

About 3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110582527) has the molecular formula C24H34ClNO3 and a molecular weight of 419.99 g/mol. Its IUPAC name is 3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110582527
Molecular FormulaC24H34ClNO3
Molecular Weight419.99 g/mol
Exact Mass419.22
IUPAC Name3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCCCCCCCCCN1C(=O)C(Cl)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C24H34ClNO3/c1-4-5-6-7-8-9-10-11-16-26-23(27)21(22(25)24(26)28)19-12-14-20(15-13-19)29-17-18(2)3/h12-15,18H,4-11,16-17H2,1-3H3
InChIKeyIKEATEWVGRNVGU-UHFFFAOYSA-N
XLogP6.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.99
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584214
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110551164
3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110582528
3-(4-ethylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551150
3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551156
1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551522
3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584608
1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582555
3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551154
3-chloro-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584597
3-chloro-1-decyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582133
3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
CID 110582139

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110582527) is 3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CCCCCCCCCCN1C(=O)C(Cl)=C(c2ccc(OCC(C)C)cc2)C1=O.
What is the InChIKey of 3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is IKEATEWVGRNVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClNO3/c1-4-5-6-7-8-9-10-11-16-26-23(27)21(22(25)24(26)28)19-12-14-20(15-13-19)29-17-18(2)3/h12-15,18H,4-11,16-17H2,1-3H3.
What are the key properties of 3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 419.99 g/mol, XLogP of 6.18, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110582527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).