ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride

C29H42ClN3O3 — CID 172708065

IUPACethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride
SMILESCCOC(=O)CCCCCCCCCCCC1=NC(=Cc2[nH]c(-c3ccc[nH]3)cc2OCC)C=C1.Cl
InChIInChI=1S/C29H41N3O3.ClH/c1-3-34-28-22-26(25-16-14-20-30-25)32-27(28)21-24-19-18-23(31-24)15-12-10-8-6-5-7-9-11-13-17-29(33)35-4-2;/h14,16,18-22,30,32H,3-13,15,17H2,1-2H3;1H
InChIKeyDWFARZFXENFWQU-UHFFFAOYSA-N
MW516.13 g/mol
LogP8.04
Rot. Bonds17

About ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride

ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride (PubChem CID 172708065) has the molecular formula C29H42ClN3O3 and a molecular weight of 516.13 g/mol. Its IUPAC name is ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride
PubChem CID172708065
Molecular FormulaC29H42ClN3O3
Molecular Weight516.13 g/mol
Exact Mass515.29
IUPAC Nameethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride
SMILESCCOC(=O)CCCCCCCCCCCC1=NC(=Cc2[nH]c(-c3ccc[nH]3)cc2OCC)C=C1.Cl
InChIInChI=1S/C29H41N3O3.ClH/c1-3-34-28-22-26(25-16-14-20-30-25)32-27(28)21-24-19-18-23(31-24)15-12-10-8-6-5-7-9-11-13-17-29(33)35-4-2;/h14,16,18-22,30,32H,3-13,15,17H2,1-2H3;1H
InChIKeyDWFARZFXENFWQU-UHFFFAOYSA-N
XLogP8.04
TPSA79.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.13
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole
CID 176947264
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
ethyl 5-(1H-imidazol-2-yl)pentanoate
CID 173264973
3-ethoxy-2-[[3-(3-ethoxyphenyl)pyrrol-2-ylidene]methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole
CID 173275664
6-[5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-ylidene]hexanoic acid
CID 54005996
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
ethyl 7-[(4-oxo-1H-pyridin-2-yl)-pyridin-2-ylamino]heptanoate
CID 58545024
ethyl 5-(5-methyl-1H-imidazol-2-yl)pentanoate
CID 54429069
(2E)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135762094
3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride
CID 139991433
ethyl 6-(3-methanethioylphenyl)hexanoate
CID 143474698
diethyl icosanedioate
CID 5058538

Frequently Asked Questions

What is the IUPAC name of ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride?
The IUPAC name of ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride (CID 172708065) is ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride.
What is the SMILES notation for ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride?
The canonical SMILES for ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride is CCOC(=O)CCCCCCCCCCCC1=NC(=Cc2[nH]c(-c3ccc[nH]3)cc2OCC)C=C1.Cl.
What is the InChIKey of ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride?
The InChIKey is DWFARZFXENFWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3.ClH/c1-3-34-28-22-26(25-16-14-20-30-25)32-27(28)21-24-19-18-23(31-24)15-12-10-8-6-5-7-9-11-13-17-29(33)35-4-2;/h14,16,18-22,30,32H,3-13,15,17H2,1-2H3;1H.
What are the key properties of ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride?
ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride has a molecular weight of 516.13 g/mol, XLogP of 8.04, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride is sourced from PubChem (CID 172708065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).