3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione

C17H18ClNO3 — CID 110582528

IUPAC3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Cl)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C17H18ClNO3/c1-4-9-19-16(20)14(15(18)17(19)21)12-5-7-13(8-6-12)22-10-11(2)3/h4-8,11H,1,9-10H2,2-3H3
InChIKeyTXELLQFLJYYXFR-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.23
Rot. Bonds6

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

3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110582528) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110582528
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Cl)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C17H18ClNO3/c1-4-9-19-16(20)14(15(18)17(19)21)12-5-7-13(8-6-12)22-10-11(2)3/h4-8,11H,1,9-10H2,2-3H3
InChIKeyTXELLQFLJYYXFR-UHFFFAOYSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551565
3-(N-methylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551560
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
3-(3,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110590180
4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
CID 110582522
3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584608
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551554
3-chloro-1-[2-(1-methylindol-3-yl)ethyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582482
3-chloro-1-(2,3-dichlorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582598
3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582399
1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582555
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588014

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione (CID 110582528) is 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(Cl)=C(c2ccc(OCC(C)C)cc2)C1=O.
What is the InChIKey of 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is TXELLQFLJYYXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-4-9-19-16(20)14(15(18)17(19)21)12-5-7-13(8-6-12)22-10-11(2)3/h4-8,11H,1,9-10H2,2-3H3.
What are the key properties of 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione?
3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 319.79 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110582528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).