3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione

C22H21ClN2O5 — CID 110597100

IUPAC3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc(OC)c(Cl)c2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C22H21ClN2O5/c1-5-10-25-21(26)19(13-6-8-17(29-3)18(11-13)30-4)20(22(25)27)24-14-7-9-16(28-2)15(23)12-14/h5-9,11-12,24H,1,10H2,2-4H3
InChIKeyHYOPMOVPNFSRKJ-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.74
Rot. Bonds8

About 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione

3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110597100) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110597100
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc(OC)c(Cl)c2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C22H21ClN2O5/c1-5-10-25-21(26)19(13-6-8-17(29-3)18(11-13)30-4)20(22(25)27)24-14-7-9-16(28-2)15(23)12-14/h5-9,11-12,24H,1,10H2,2-4H3
InChIKeyHYOPMOVPNFSRKJ-UHFFFAOYSA-N
XLogP3.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597110
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564527
3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110597088
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564530
3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600444
3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594252
N-[4-[4-(2,5-dimethoxyanilino)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
CID 110596555
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110589118
3-(4-nitrophenyl)-1-prop-2-enyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110541799
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110588010
3-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione
CID 110564529
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588012

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione (CID 110597100) is 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(Nc2ccc(OC)c(Cl)c2)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is HYOPMOVPNFSRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-5-10-25-21(26)19(13-6-8-17(29-3)18(11-13)30-4)20(22(25)27)24-14-7-9-16(28-2)15(23)12-14/h5-9,11-12,24H,1,10H2,2-4H3.
What are the key properties of 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione?
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 428.87 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110597100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).