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

C25H25Cl2FN2O3 — CID 153073199

IUPAC3-[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
SMILESC=CC(=O)N1CC2CN(C(=O)CCc3cc(-c4ccc(F)cc4Cl)c(Cl)cc3OC)CC2C1
InChIInChI=1S/C25H25Cl2FN2O3/c1-3-24(31)29-11-16-13-30(14-17(16)12-29)25(32)7-4-15-8-20(22(27)10-23(15)33-2)19-6-5-18(28)9-21(19)26/h3,5-6,8-10,16-17H,1,4,7,11-14H2,2H3
InChIKeyVLTNNEXCRZFSLU-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.84
Rot. Bonds6

About 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

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 (PubChem CID 153073199) has the molecular formula C25H25Cl2FN2O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID153073199
Molecular FormulaC25H25Cl2FN2O3
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Name3-[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
SMILESC=CC(=O)N1CC2CN(C(=O)CCc3cc(-c4ccc(F)cc4Cl)c(Cl)cc3OC)CC2C1
InChIInChI=1S/C25H25Cl2FN2O3/c1-3-24(31)29-11-16-13-30(14-17(16)12-29)25(32)7-4-15-8-20(22(27)10-23(15)33-2)19-6-5-18(28)9-21(19)26/h3,5-6,8-10,16-17H,1,4,7,11-14H2,2H3
InChIKeyVLTNNEXCRZFSLU-UHFFFAOYSA-N
XLogP4.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC2CN(C(=O)CCc3cc(-c4ccc(F)cc4Cl)c(Cl)cc3OC)CC2C1.
What is the InChIKey of 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?
The InChIKey is VLTNNEXCRZFSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN2O3/c1-3-24(31)29-11-16-13-30(14-17(16)12-29)25(32)7-4-15-8-20(22(27)10-23(15)33-2)19-6-5-18(28)9-21(19)26/h3,5-6,8-10,16-17H,1,4,7,11-14H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 491.39 g/mol, XLogP of 4.84, 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-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 is sourced from PubChem (CID 153073199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).