[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate

C18H19NO4 — CID 2629660

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2O)c1C
InChIInChI=1S/C18H19NO4/c1-4-9-19-12(2)10-15(13(19)3)17(21)11-23-18(22)14-7-5-6-8-16(14)20/h4-8,10,20H,1,9,11H2,2-3H3
InChIKeySYQPNRXVAWNHCI-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.04
Rot. Bonds6

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 2629660) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
PubChem CID2629660
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2O)c1C
InChIInChI=1S/C18H19NO4/c1-4-9-19-12(2)10-15(13(19)3)17(21)11-23-18(22)14-7-5-6-8-16(14)20/h4-8,10,20H,1,9,11H2,2-3H3
InChIKeySYQPNRXVAWNHCI-UHFFFAOYSA-N
XLogP3.04
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzamide
CID 2109651
2-[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzamide
CID 2525555
3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619
3-{1-[4-(ethoxycarbonyl)-3-hydroxyphenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 4135495
CB2 Inhibitor, 4
CID 7599208
ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2407851
[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2409986
ethyl 4-[2-(2-hydroxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2415715
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2524412
[2-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2534686
4-Hydroxybenzoic acid [2-[1-(2-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2535434

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate (CID 2629660) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate is C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2O)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is SYQPNRXVAWNHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-9-19-12(2)10-15(13(19)3)17(21)11-23-18(22)14-7-5-6-8-16(14)20/h4-8,10,20H,1,9,11H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 313.35 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 2629660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).