methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate

C17H26ClNO3 — CID 172708410

IUPACmethyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate
SMILESCCCCCCCCC(Cl)CC(=O)n1cccc1C(=O)OC
InChIInChI=1S/C17H26ClNO3/c1-3-4-5-6-7-8-10-14(18)13-16(20)19-12-9-11-15(19)17(21)22-2/h9,11-12,14H,3-8,10,13H2,1-2H3
InChIKeyDXHKAGNASNUUSL-UHFFFAOYSA-N
MW327.85 g/mol
LogP4.66
Rot. Bonds10

About methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate

methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate (PubChem CID 172708410) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate
PubChem CID172708410
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Namemethyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate
SMILESCCCCCCCCC(Cl)CC(=O)n1cccc1C(=O)OC
InChIInChI=1S/C17H26ClNO3/c1-3-4-5-6-7-8-10-14(18)13-16(20)19-12-9-11-15(19)17(21)22-2/h9,11-12,14H,3-8,10,13H2,1-2H3
InChIKeyDXHKAGNASNUUSL-UHFFFAOYSA-N
XLogP4.66
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-phenylnonan-1-one
CID 22934266
methyl 1-non-2-ynylpyrrole-2-carboxylate
CID 20765155
methyl 13-chlorooctadecanoate
CID 13234952
methyl 12-chloroicosanoate
CID 100938376
methyl 11-chlorohexadecanoate
CID 13234969
methyl 11-chloropentadecanoate
CID 86008210
methyl 3-phenylundecanoate
CID 608715
3-chloro-1-phenylheptan-1-one
CID 11775823
N-heptan-2-yl-1-methylpyrrole-2-carboxamide
CID 102603550
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate (CID 172708410) is methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate is CCCCCCCCC(Cl)CC(=O)n1cccc1C(=O)OC.
What is the InChIKey of methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate?
The InChIKey is DXHKAGNASNUUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO3/c1-3-4-5-6-7-8-10-14(18)13-16(20)19-12-9-11-15(19)17(21)22-2/h9,11-12,14H,3-8,10,13H2,1-2H3.
What are the key properties of methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate?
methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate has a molecular weight of 327.85 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloroundecanoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 172708410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).