ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate

C22H26N2O5 — CID 59478105

IUPACethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(CCC3CCCO3)c2)cc1OCOC
InChIInChI=1S/C22H26N2O5/c1-3-27-22(25)20-9-7-18(11-21(20)29-15-26-2)24-13-16(17(12-23)14-24)6-8-19-5-4-10-28-19/h7,9,11,13-14,19H,3-6,8,10,15H2,1-2H3
InChIKeyGZNBWKOLAYJVBR-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.62
Rot. Bonds9

About ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate

ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate (PubChem CID 59478105) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate
PubChem CID59478105
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nameethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(CCC3CCCO3)c2)cc1OCOC
InChIInChI=1S/C22H26N2O5/c1-3-27-22(25)20-9-7-18(11-21(20)29-15-26-2)24-13-16(17(12-23)14-24)6-8-19-5-4-10-28-19/h7,9,11,13-14,19H,3-6,8,10,15H2,1-2H3
InChIKeyGZNBWKOLAYJVBR-UHFFFAOYSA-N
XLogP3.62
TPSA82.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(3-Butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid
CID 59477845
4-[3-Cyano-4-(furan-2-yl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 59478131
4-(3-Cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 59477789
4-[3-Cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 25052189
4-{3-Cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrole-1-yl}-2-hydroxy benzoic acid
CID 25052192
4-(3-Cyano-6-propoxyindol-1-yl)-2-hydroxybenzoic acid
CID 58437233
4-(3-Cyano-6-methoxyindol-1-yl)-2-hydroxybenzoic acid
CID 58437318
4-(6-Butoxy-3-cyanoindol-1-yl)-2-hydroxybenzoic acid
CID 58437329
4-(3-Cyano-6-ethoxyindol-1-yl)-2-hydroxybenzoic acid
CID 58437355
4-(3-Cyanoindol-1-yl)-2-(methoxymethoxy)benzoic acid
CID 58437441
4-(3-Cyano-6-propan-2-yloxyindol-1-yl)-2-hydroxybenzoic acid
CID 58437466
4-[3-Cyano-4-[2-(4-methoxyphenyl)ethyl]pyrrol-1-yl]-2-hydroxybenzoic acid
CID 59477522

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate?
The IUPAC name of ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate (CID 59478105) is ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate.
What is the SMILES notation for ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate?
The canonical SMILES for ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c(CCC3CCCO3)c2)cc1OCOC.
What is the InChIKey of ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate?
The InChIKey is GZNBWKOLAYJVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-27-22(25)20-9-7-18(11-21(20)29-15-26-2)24-13-16(17(12-23)14-24)6-8-19-5-4-10-28-19/h7,9,11,13-14,19H,3-6,8,10,15H2,1-2H3.
What are the key properties of ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate?
ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate has a molecular weight of 398.46 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-4-[2-(oxolan-2-yl)ethyl]pyrrol-1-yl]-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 59478105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).