[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate

C19H22ClNO5 — CID 7500103

IUPAC[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)cc2O)c1C
InChIInChI=1S/C19H22ClNO5/c1-12-9-16(13(2)21(12)7-4-8-25-3)18(23)11-26-19(24)15-6-5-14(20)10-17(15)22/h5-6,9-10,22H,4,7-8,11H2,1-3H3
InChIKeyKREPEDDETFMPIC-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.54
Rot. Bonds8

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate (PubChem CID 7500103) has the molecular formula C19H22ClNO5 and a molecular weight of 379.84 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
PubChem CID7500103
Molecular FormulaC19H22ClNO5
Molecular Weight379.84 g/mol
Exact Mass379.12
IUPAC Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)cc2O)c1C
InChIInChI=1S/C19H22ClNO5/c1-12-9-16(13(2)21(12)7-4-8-25-3)18(23)11-26-19(24)15-6-5-14(20)10-17(15)22/h5-6,9-10,22H,4,7-8,11H2,1-3H3
InChIKeyKREPEDDETFMPIC-UHFFFAOYSA-N
XLogP3.54
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55379795
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55703986
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55386078
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508838
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8644801
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55382049
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2659436
ethyl 3,5-dichloro-4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate
CID 25499024
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582530
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120730
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316914

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate (CID 7500103) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate is COCCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)cc2O)c1C.
What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The InChIKey is KREPEDDETFMPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO5/c1-12-9-16(13(2)21(12)7-4-8-25-3)18(23)11-26-19(24)15-6-5-14(20)10-17(15)22/h5-6,9-10,22H,4,7-8,11H2,1-3H3.
What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate has a molecular weight of 379.84 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 7500103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).