[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate

C22H27NO5 — CID 46639028

IUPAC[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)C2COc3ccccc3C2)c1C
InChIInChI=1S/C22H27NO5/c1-15-11-19(16(2)23(15)9-6-10-26-3)20(24)14-28-22(25)18-12-17-7-4-5-8-21(17)27-13-18/h4-5,7-8,11,18H,6,9-10,12-14H2,1-3H3
InChIKeyPRABXFWDBVIKRS-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.12
Rot. Bonds8

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46639028) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46639028
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)C2COc3ccccc3C2)c1C
InChIInChI=1S/C22H27NO5/c1-15-11-19(16(2)23(15)9-6-10-26-3)20(24)14-28-22(25)18-12-17-7-4-5-8-21(17)27-13-18/h4-5,7-8,11,18H,6,9-10,12-14H2,1-3H3
InChIKeyPRABXFWDBVIKRS-UHFFFAOYSA-N
XLogP3.12
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
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] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8644801
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 27791419
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795775
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381608
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55327113
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 55316487
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
[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] 3-benzamidobutanoate
CID 46819802
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326147
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
CID 46684823

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate (CID 46639028) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate is COCCCn1c(C)cc(C(=O)COC(=O)C2COc3ccccc3C2)c1C.
What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is PRABXFWDBVIKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-15-11-19(16(2)23(15)9-6-10-26-3)20(24)14-28-22(25)18-12-17-7-4-5-8-21(17)27-13-18/h4-5,7-8,11,18H,6,9-10,12-14H2,1-3H3.
What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 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] 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46639028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).