(E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid

C18H17NO3 — CID 11220150

IUPAC(E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCc1cccc(C(=O)/C=C/c2cc(/C=C/C(=O)O)n(C)c2)c1
InChIInChI=1S/C18H17NO3/c1-13-4-3-5-15(10-13)17(20)8-6-14-11-16(19(2)12-14)7-9-18(21)22/h3-12H,1-2H3,(H,21,22)/b8-6+,9-7+
InChIKeyNXMLOXXYERYOPN-CDJQDVQCSA-N
MW295.34 g/mol
LogP3.33
Rot. Bonds5

About (E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid

(E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid (PubChem CID 11220150) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid
PubChem CID11220150
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCc1cccc(C(=O)/C=C/c2cc(/C=C/C(=O)O)n(C)c2)c1
InChIInChI=1S/C18H17NO3/c1-13-4-3-5-15(10-13)17(20)8-6-14-11-16(19(2)12-14)7-9-18(21)22/h3-12H,1-2H3,(H,21,22)/b8-6+,9-7+
InChIKeyNXMLOXXYERYOPN-CDJQDVQCSA-N
XLogP3.33
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[1-methyl-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]pyrrol-2-yl]prop-2-enamide
CID 11337741
3-(3-acetylphenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 123185506
tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate
CID 71614282
(E)-3-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamide
CID 11393377
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
(E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571019
(E)-3-(3-methylphenyl)-1-phenylprop-2-en-1-one;(E)-4-phenylbut-3-en-2-one
CID 161243705
(E)-3-(5-bromo-2-fluorophenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571082
(E)-3-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamide
CID 24851072
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
N-[3-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858788
(E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide
CID 11232139

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid (CID 11220150) is (E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid is Cc1cccc(C(=O)/C=C/c2cc(/C=C/C(=O)O)n(C)c2)c1.
What is the InChIKey of (E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is NXMLOXXYERYOPN-CDJQDVQCSA-N. The full InChI is InChI=1S/C18H17NO3/c1-13-4-3-5-15(10-13)17(20)8-6-14-11-16(19(2)12-14)7-9-18(21)22/h3-12H,1-2H3,(H,21,22)/b8-6+,9-7+.
What are the key properties of (E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 11220150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).