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

C34H40N2O7 — CID 159829005

IUPACethanol;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
SMILESCCO.CCOC(=O)/C=C/c1cccn1Cc1ccc(OC)cc1.COc1ccc(Cn2cccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C17H19NO3.C15H15NO3.C2H6O/c1-3-21-17(19)11-8-15-5-4-12-18(15)13-14-6-9-16(20-2)10-7-14;1-19-14-7-4-12(5-8-14)11-16-10-2-3-13(16)6-9-15(17)18;1-2-3/h4-12H,3,13H2,1-2H3;2-10H,11H2,1H3,(H,17,18);3H,2H2,1H3/b11-8+;9-6+;
InChIKeyNNFFNSMTHYFVFD-NIUKPLKMSA-N
MW588.70 g/mol
LogP5.76
Rot. Bonds11

About 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

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 (PubChem CID 159829005) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethanol;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
PubChem CID159829005
Molecular FormulaC34H40N2O7
Molecular Weight588.70 g/mol
Exact Mass588.28
IUPAC Nameethanol;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
SMILESCCO.CCOC(=O)/C=C/c1cccn1Cc1ccc(OC)cc1.COc1ccc(Cn2cccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C17H19NO3.C15H15NO3.C2H6O/c1-3-21-17(19)11-8-15-5-4-12-18(15)13-14-6-9-16(20-2)10-7-14;1-19-14-7-4-12(5-8-14)11-16-10-2-3-13(16)6-9-15(17)18;1-2-3/h4-12H,3,13H2,1-2H3;2-10H,11H2,1H3,(H,17,18);3H,2H2,1H3/b11-8+;9-6+;
InChIKeyNNFFNSMTHYFVFD-NIUKPLKMSA-N
XLogP5.76
TPSA112.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(E)-3-[1-[(4-propoxycarbonylphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150590
(E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150273
ethyl (E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
CID 6479504
ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 165134035
(E)-3-[1-(2-methoxy-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid
CID 82030810
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 6479228
3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid
CID 67083970
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
(E)-3-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enamide
CID 170878136
amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate
CID 58460253
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate
CID 55323398
(4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 139504834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO.CCOC(=O)/C=C/c1cccn1Cc1ccc(OC)cc1.COc1ccc(Cn2cccc2/C=C/C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is NNFFNSMTHYFVFD-NIUKPLKMSA-N. The full InChI is InChI=1S/C17H19NO3.C15H15NO3.C2H6O/c1-3-21-17(19)11-8-15-5-4-12-18(15)13-14-6-9-16(20-2)10-7-14;1-19-14-7-4-12(5-8-14)11-16-10-2-3-13(16)6-9-15(17)18;1-2-3/h4-12H,3,13H2,1-2H3;2-10H,11H2,1H3,(H,17,18);3H,2H2,1H3/b11-8+;9-6+;.
What are the key properties of 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?
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 has a molecular weight of 588.70 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159829005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).