[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone

C26H12Cl6N8O4 — CID 136999836

IUPAC[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone
SMILESO=C(c1cc(Cl)c(-c2c[nH]nn2)cc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2cc(Cl)c(-c3c[nH]nn3)cc2O)cc(Cl)c1Cl
InChIInChI=1S/C26H12Cl6N8O4/c27-12-1-10(18(41)3-8(12)15-6-33-38-36-15)23(43)17-5-14(29)26(32)40(17)22-20(30)25(31)35-21(22)24(44)11-2-13(28)9(4-19(11)42)16-7-34-39-37-16/h1-7,35,41-42H,(H,33,36,38)(H,34,37,39)
InChIKeyRERLQTWUZHUHCG-UHFFFAOYSA-N
MW713.15 g/mol
LogP7.17
Rot. Bonds7

About [5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone

[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone (PubChem CID 136999836) has the molecular formula C26H12Cl6N8O4 and a molecular weight of 713.15 g/mol. Its IUPAC name is [5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone
PubChem CID136999836
Molecular FormulaC26H12Cl6N8O4
Molecular Weight713.15 g/mol
Exact Mass709.91
IUPAC Name[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone
SMILESO=C(c1cc(Cl)c(-c2c[nH]nn2)cc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2cc(Cl)c(-c3c[nH]nn3)cc2O)cc(Cl)c1Cl
InChIInChI=1S/C26H12Cl6N8O4/c27-12-1-10(18(41)3-8(12)15-6-33-38-36-15)23(43)17-5-14(29)26(32)40(17)22-20(30)25(31)35-21(22)24(44)11-2-13(28)9(4-19(11)42)16-7-34-39-37-16/h1-7,35,41-42H,(H,33,36,38)(H,34,37,39)
InChIKeyRERLQTWUZHUHCG-UHFFFAOYSA-N
XLogP7.17
TPSA178.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.15
LogP ≤ 57.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone?
The IUPAC name of [5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone (CID 136999836) is [5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone.
What is the SMILES notation for [5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone?
The canonical SMILES for [5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone is O=C(c1cc(Cl)c(-c2c[nH]nn2)cc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2cc(Cl)c(-c3c[nH]nn3)cc2O)cc(Cl)c1Cl.
What is the InChIKey of [5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone?
The InChIKey is RERLQTWUZHUHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12Cl6N8O4/c27-12-1-10(18(41)3-8(12)15-6-33-38-36-15)23(43)17-5-14(29)26(32)40(17)22-20(30)25(31)35-21(22)24(44)11-2-13(28)9(4-19(11)42)16-7-34-39-37-16/h1-7,35,41-42H,(H,33,36,38)(H,34,37,39).
What are the key properties of [5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone?
[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone has a molecular weight of 713.15 g/mol, XLogP of 7.17, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone is sourced from PubChem (CID 136999836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).