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

C30H29Cl2N3O3 — CID 78140228

IUPAC4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-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)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C30H29Cl2N3O3/c1-16(2)34-28-26(33-29(34)23-13-19(15-36)7-11-25(23)38-5)30(37)35(24-14-21(32)8-6-17(24)3)27(28)22-10-9-20(31)12-18(22)4/h6-14,16,27,36H,15H2,1-5H3
InChIKeyYJTBLUMJJBCGIZ-UHFFFAOYSA-N
MW550.49 g/mol
LogP7.31
Rot. Bonds6

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

4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 78140228) has the molecular formula C30H29Cl2N3O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID78140228
Molecular FormulaC30H29Cl2N3O3
Molecular Weight550.49 g/mol
Exact Mass549.16
IUPAC Name4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-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)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C30H29Cl2N3O3/c1-16(2)34-28-26(33-29(34)23-13-19(15-36)7-11-25(23)38-5)30(37)35(24-14-21(32)8-6-17(24)3)27(28)22-10-9-20(31)12-18(22)4/h6-14,16,27,36H,15H2,1-5H3
InChIKeyYJTBLUMJJBCGIZ-UHFFFAOYSA-N
XLogP7.31
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 78140228) is 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-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)cc1C)N(c1cc(Cl)ccc1C)C2=O.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is YJTBLUMJJBCGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O3/c1-16(2)34-28-26(33-29(34)23-13-19(15-36)7-11-25(23)38-5)30(37)35(24-14-21(32)8-6-17(24)3)27(28)22-10-9-20(31)12-18(22)4/h6-14,16,27,36H,15H2,1-5H3.
What are the key properties of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 550.49 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 78140228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).