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

C18H19NO4 — CID 39150590

IUPAC(E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCCCOC(=O)c1ccc(Cn2cccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C18H19NO4/c1-2-12-23-18(22)15-7-5-14(6-8-15)13-19-11-3-4-16(19)9-10-17(20)21/h3-11H,2,12-13H2,1H3,(H,20,21)/b10-9+
InChIKeyBGEYKPLIJFIMEX-MDZDMXLPSA-N
MW313.35 g/mol
LogP3.20
Rot. Bonds7

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

(E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid (PubChem CID 39150590) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
PubChem CID39150590
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCCCOC(=O)c1ccc(Cn2cccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C18H19NO4/c1-2-12-23-18(22)15-7-5-14(6-8-15)13-19-11-3-4-16(19)9-10-17(20)21/h3-11H,2,12-13H2,1H3,(H,20,21)/b10-9+
InChIKeyBGEYKPLIJFIMEX-MDZDMXLPSA-N
XLogP3.20
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethanol;ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enoate;(E)-3-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 159829005
(E)-3-[1-(2-methoxy-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid
CID 82030810
(E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
CID 82030815
ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
CID 6479504
(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150558
methanol;prop-2-enoic acid;propyl benzoate
CID 141098726
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
potassium 4-propoxycarbonylphenolate
CID 23662516
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 6479228
(E)-3-[1-[3-(4-chlorophenoxy)propyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150652
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid (CID 39150590) is (E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid is CCCOC(=O)c1ccc(Cn2cccc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is BGEYKPLIJFIMEX-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H19NO4/c1-2-12-23-18(22)15-7-5-14(6-8-15)13-19-11-3-4-16(19)9-10-17(20)21/h3-11H,2,12-13H2,1H3,(H,20,21)/b10-9+.
What are the key properties of (E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 39150590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).