ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate

C22H19NO3 — CID 10871677

IUPACethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(=O)c2ccccc2)cn1-c1ccccc1
InChIInChI=1S/C22H19NO3/c1-2-26-21(24)14-13-20-15-18(22(25)17-9-5-3-6-10-17)16-23(20)19-11-7-4-8-12-19/h3-16H,2H2,1H3/b14-13+
InChIKeyUZXCHXWZBFLHLX-BUHFOSPRSA-N
MW345.40 g/mol
LogP4.28
Rot. Bonds6

About ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate

ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate (PubChem CID 10871677) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate
PubChem CID10871677
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Nameethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(=O)c2ccccc2)cn1-c1ccccc1
InChIInChI=1S/C22H19NO3/c1-2-26-21(24)14-13-20-15-18(22(25)17-9-5-3-6-10-17)16-23(20)19-11-7-4-8-12-19/h3-16H,2H2,1H3/b14-13+
InChIKeyUZXCHXWZBFLHLX-BUHFOSPRSA-N
XLogP4.28
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl (E)-3-[8-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-phenylindolizin-3-yl]prop-2-enoate
CID 71559632
ethyl 5-methyl-1-phenylpyrrole-3-carboxylate
CID 86012716
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide
CID 11808211
ethyl 3-[2-(3-methylbenzoyl)phenyl]prop-2-enoate
CID 68696894
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-hydroxyprop-2-enamide
CID 5278571
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate (CID 10871677) is ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc(C(=O)c2ccccc2)cn1-c1ccccc1.
What is the InChIKey of ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate?
The InChIKey is UZXCHXWZBFLHLX-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H19NO3/c1-2-26-21(24)14-13-20-15-18(22(25)17-9-5-3-6-10-17)16-23(20)19-11-7-4-8-12-19/h3-16H,2H2,1H3/b14-13+.
What are the key properties of ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate?
ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate has a molecular weight of 345.40 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 10871677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).