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

C29H27Cl2N3O3 — CID 71678433

IUPAC5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1cc(CO)ccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C29H27Cl2N3O3/c1-16(2)33-27-25(32-28(33)22-12-6-18(15-35)13-24(22)37-4)29(36)34(23-14-21(31)9-5-17(23)3)26(27)19-7-10-20(30)11-8-19/h5-14,16,26,35H,15H2,1-4H3
InChIKeyLWRJMBMVSJURSA-UHFFFAOYSA-N
MW536.46 g/mol
LogP7.00
Rot. Bonds6

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

5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 71678433) has the molecular formula C29H27Cl2N3O3 and a molecular weight of 536.46 g/mol. Its IUPAC name is 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID71678433
Molecular FormulaC29H27Cl2N3O3
Molecular Weight536.46 g/mol
Exact Mass535.14
IUPAC Name5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1cc(CO)ccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C29H27Cl2N3O3/c1-16(2)33-27-25(32-28(33)22-12-6-18(15-35)13-24(22)37-4)29(36)34(23-14-21(31)9-5-17(23)3)26(27)19-7-10-20(30)11-8-19/h5-14,16,26,35H,15H2,1-4H3
InChIKeyLWRJMBMVSJURSA-UHFFFAOYSA-N
XLogP7.00
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 71678433) is 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1cc(CO)ccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O.
What is the InChIKey of 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is LWRJMBMVSJURSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O3/c1-16(2)33-27-25(32-28(33)22-12-6-18(15-35)13-24(22)37-4)29(36)34(23-14-21(31)9-5-17(23)3)26(27)19-7-10-20(30)11-8-19/h5-14,16,26,35H,15H2,1-4H3.
What are the key properties of 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 536.46 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 71678433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).