methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate

C26H25ClN2O4 — CID 23510356

IUPACmethyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1/C=C/Cn1cccc1C(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H25ClN2O4/c1-32-26(31)23-18-21(27)9-6-19(23)4-2-12-29-13-3-5-24(29)25(30)20-7-10-22(11-8-20)28-14-16-33-17-15-28/h2-11,13,18H,12,14-17H2,1H3/b4-2+
InChIKeyJVXRGAVWZMZZJJ-DUXPYHPUSA-N
MW464.95 g/mol
LogP4.71
Rot. Bonds7

About methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate

methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate (PubChem CID 23510356) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate
PubChem CID23510356
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Namemethyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1/C=C/Cn1cccc1C(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H25ClN2O4/c1-32-26(31)23-18-21(27)9-6-19(23)4-2-12-29-13-3-5-24(29)25(30)20-7-10-22(11-8-20)28-14-16-33-17-15-28/h2-11,13,18H,12,14-17H2,1H3/b4-2+
InChIKeyJVXRGAVWZMZZJJ-DUXPYHPUSA-N
XLogP4.71
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate?
The IUPAC name of methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate (CID 23510356) is methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate?
The canonical SMILES for methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate is COC(=O)c1cc(Cl)ccc1/C=C/Cn1cccc1C(=O)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate?
The InChIKey is JVXRGAVWZMZZJJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-32-26(31)23-18-21(27)9-6-19(23)4-2-12-29-13-3-5-24(29)25(30)20-7-10-22(11-8-20)28-14-16-33-17-15-28/h2-11,13,18H,12,14-17H2,1H3/b4-2+.
What are the key properties of methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate?
methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate has a molecular weight of 464.95 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate is sourced from PubChem (CID 23510356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).