1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate

C29H23N3O4S — CID 130392188

IUPAC1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCCCCC(=O)Oc3ccc(-c4ccc(C#N)s4)cc3)cc2)[nH]1
InChIInChI=1S/C29H23N3O4S/c30-18-22-10-16-26(32-22)20-6-11-23(12-7-20)35-28(33)4-2-1-3-5-29(34)36-24-13-8-21(9-14-24)27-17-15-25(19-31)37-27/h6-17,32H,1-5H2
InChIKeyHXVXELHPIGMEJZ-UHFFFAOYSA-N
MW509.59 g/mol
LogP6.62
Rot. Bonds10

About 1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate

1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate (PubChem CID 130392188) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate.

Molecular Properties

Compound Name1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate
PubChem CID130392188
Molecular FormulaC29H23N3O4S
Molecular Weight509.59 g/mol
Exact Mass509.14
IUPAC Name1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCCCCC(=O)Oc3ccc(-c4ccc(C#N)s4)cc3)cc2)[nH]1
InChIInChI=1S/C29H23N3O4S/c30-18-22-10-16-26(32-22)20-6-11-23(12-7-20)35-28(33)4-2-1-3-5-29(34)36-24-13-8-21(9-14-24)27-17-15-25(19-31)37-27/h6-17,32H,1-5H2
InChIKeyHXVXELHPIGMEJZ-UHFFFAOYSA-N
XLogP6.62
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate?
The IUPAC name of 1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate (CID 130392188) is 1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate.
What is the SMILES notation for 1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate?
The canonical SMILES for 1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate is N#Cc1ccc(-c2ccc(OC(=O)CCCCCC(=O)Oc3ccc(-c4ccc(C#N)s4)cc3)cc2)[nH]1.
What is the InChIKey of 1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate?
The InChIKey is HXVXELHPIGMEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4S/c30-18-22-10-16-26(32-22)20-6-11-23(12-7-20)35-28(33)4-2-1-3-5-29(34)36-24-13-8-21(9-14-24)27-17-15-25(19-31)37-27/h6-17,32H,1-5H2.
What are the key properties of 1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate?
1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate has a molecular weight of 509.59 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(5-cyano-1H-pyrrol-2-yl)phenyl] 7-O-[4-(5-cyanothiophen-2-yl)phenyl] heptanedioate is sourced from PubChem (CID 130392188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).