methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate

C21H29NO2 — CID 135007652

IUPACmethyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate
SMILESCCCCC(C(=O)OC)c1cc(-c2ccccc2)cn1CCCC
InChIInChI=1S/C21H29NO2/c1-4-6-13-19(21(23)24-3)20-15-18(16-22(20)14-7-5-2)17-11-9-8-10-12-17/h8-12,15-16,19H,4-7,13-14H2,1-3H3
InChIKeyMVBVIWGQPGVVAD-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.40
Rot. Bonds9

About methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate

methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate (PubChem CID 135007652) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate
PubChem CID135007652
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Namemethyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate
SMILESCCCCC(C(=O)OC)c1cc(-c2ccccc2)cn1CCCC
InChIInChI=1S/C21H29NO2/c1-4-6-13-19(21(23)24-3)20-15-18(16-22(20)14-7-5-2)17-11-9-8-10-12-17/h8-12,15-16,19H,4-7,13-14H2,1-3H3
InChIKeyMVBVIWGQPGVVAD-UHFFFAOYSA-N
XLogP5.40
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Acetic acid, (p-(1-pyrrolyl)phenyl)-
CID 30923
3-phenyl-3-(1H-pyrrol-1-yl)propanoic acid
CID 3238289
Methyl 1-methylpyrrol-2-acetate
CID 103992
2-phenyl-2-(1H-pyrrol-1-yl)acetic acid
CID 2741447
Methyl 2-pyridylacetate
CID 74264
(+/-)-threo-N-(3-Methylpyridine)methylphenidate
CID 52943482
(+/-)-threo-N-(2-Methylpyridine)methylphenidate
CID 52943483
(+/-)-threo-N-(4-Methylpyridine)methylphenidate
CID 52950138
ethyl 3-(4-aminophenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoate
CID 3822568
methyl (E)-7-phenyl-7-(3-pyridyl)-6-heptenoate
CID 13417302
3-(5-Phenyl-1-propylpyrrol-2-yl)propanoic acid
CID 954363
3-[5-(4-fluorophenyl)-1-(3-methoxypropyl)-1H-pyrrol-2-yl]propanoic acid
CID 2223161

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate?
The IUPAC name of methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate (CID 135007652) is methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate.
What is the SMILES notation for methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate?
The canonical SMILES for methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate is CCCCC(C(=O)OC)c1cc(-c2ccccc2)cn1CCCC.
What is the InChIKey of methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate?
The InChIKey is MVBVIWGQPGVVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-6-13-19(21(23)24-3)20-15-18(16-22(20)14-7-5-2)17-11-9-8-10-12-17/h8-12,15-16,19H,4-7,13-14H2,1-3H3.
What are the key properties of methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate?
methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate has a molecular weight of 327.47 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-butyl-4-phenylpyrrol-2-yl)hexanoate is sourced from PubChem (CID 135007652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).