3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one

C25H25Cl3N2O3 — CID 162156175

IUPAC3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
SMILESC=CC(=O)N1CC2CN(C(=O)CCc3cc(-c4ccc(Cl)cc4Cl)c(Cl)cc3OC)CC2C1
InChIInChI=1S/C25H25Cl3N2O3/c1-3-24(31)29-11-16-13-30(14-17(16)12-29)25(32)7-4-15-8-20(22(28)10-23(15)33-2)19-6-5-18(26)9-21(19)27/h3,5-6,8-10,16-17H,1,4,7,11-14H2,2H3
InChIKeyZLVVOZWGNYSIIF-UHFFFAOYSA-N
MW507.85 g/mol
LogP5.36
Rot. Bonds6

About 3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one

3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one (PubChem CID 162156175) has the molecular formula C25H25Cl3N2O3 and a molecular weight of 507.85 g/mol. Its IUPAC name is 3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
PubChem CID162156175
Molecular FormulaC25H25Cl3N2O3
Molecular Weight507.85 g/mol
Exact Mass506.09
IUPAC Name3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
SMILESC=CC(=O)N1CC2CN(C(=O)CCc3cc(-c4ccc(Cl)cc4Cl)c(Cl)cc3OC)CC2C1
InChIInChI=1S/C25H25Cl3N2O3/c1-3-24(31)29-11-16-13-30(14-17(16)12-29)25(32)7-4-15-8-20(22(28)10-23(15)33-2)19-6-5-18(26)9-21(19)27/h3,5-6,8-10,16-17H,1,4,7,11-14H2,2H3
InChIKeyZLVVOZWGNYSIIF-UHFFFAOYSA-N
XLogP5.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.85
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
CID 159204080
3-[4-chloro-5-(2-chloro-4-fluorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
CID 153073199
3-[4-chloro-5-(4-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 161316625
3-[4-chloro-5-(3-chlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 157349051
3-[5-(2,5-dichlorophenyl)-4-fluoro-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 147851677
3-[4-chloro-5-(2,3-dichlorophenyl)-2-methoxyphenyl]-1-(4-prop-2-enoylpiperazin-1-yl)propan-1-one
CID 160507745
3-[4-chloro-5-(4-fluorophenyl)-2-hydroxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one
CID 147934466
3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82648208
1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one
CID 170069657
3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one
CID 172890049
1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 123186870
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one
CID 55716290

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one (CID 162156175) is 3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one is C=CC(=O)N1CC2CN(C(=O)CCc3cc(-c4ccc(Cl)cc4Cl)c(Cl)cc3OC)CC2C1.
What is the InChIKey of 3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one?
The InChIKey is ZLVVOZWGNYSIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N2O3/c1-3-24(31)29-11-16-13-30(14-17(16)12-29)25(32)7-4-15-8-20(22(28)10-23(15)33-2)19-6-5-18(26)9-21(19)27/h3,5-6,8-10,16-17H,1,4,7,11-14H2,2H3.
What are the key properties of 3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one?
3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one has a molecular weight of 507.85 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-(2,4-dichlorophenyl)-2-methoxyphenyl]-1-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 162156175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).