5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C28H24Cl2FN3O3 — CID 71678432

IUPAC5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1ccc(CO)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
InChIInChI=1S/C28H24Cl2FN3O3/c1-15(2)33-26-24(32-27(33)19-13-16(14-35)7-12-22(19)37-3)28(36)34(21-6-4-5-20(30)23(21)31)25(26)17-8-10-18(29)11-9-17/h4-13,15,25,35H,14H2,1-3H3
InChIKeyBPFADFDGSWMADD-UHFFFAOYSA-N
MW540.42 g/mol
LogP6.83
Rot. Bonds6

About 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 71678432) has the molecular formula C28H24Cl2FN3O3 and a molecular weight of 540.42 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID71678432
Molecular FormulaC28H24Cl2FN3O3
Molecular Weight540.42 g/mol
Exact Mass539.12
IUPAC Name5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1ccc(CO)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
InChIInChI=1S/C28H24Cl2FN3O3/c1-15(2)33-26-24(32-27(33)19-13-16(14-35)7-12-22(19)37-3)28(36)34(21-6-4-5-20(30)23(21)31)25(26)17-8-10-18(29)11-9-17/h4-13,15,25,35H,14H2,1-3H3
InChIKeyBPFADFDGSWMADD-UHFFFAOYSA-N
XLogP6.83
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.42
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 71678432) is 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ccc(CO)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is BPFADFDGSWMADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN3O3/c1-15(2)33-26-24(32-27(33)19-13-16(14-35)7-12-22(19)37-3)28(36)34(21-6-4-5-20(30)23(21)31)25(26)17-8-10-18(29)11-9-17/h4-13,15,25,35H,14H2,1-3H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 540.42 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 71678432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).