(E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one

C17H19NO — CID 19559384

IUPAC(E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C17H19NO/c1-2-3-4-5-11-17(19)15-9-8-10-16(14-15)18-12-6-7-13-18/h5-14H,2-4H2,1H3/b11-5+
InChIKeyYVVZGDMNDMJYPI-VZUCSPMQSA-N
MW253.35 g/mol
LogP4.41
Rot. Bonds6

About (E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one

(E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one (PubChem CID 19559384) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is (E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one
PubChem CID19559384
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name(E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C17H19NO/c1-2-3-4-5-11-17(19)15-9-8-10-16(14-15)18-12-6-7-13-18/h5-14H,2-4H2,1H3/b11-5+
InChIKeyYVVZGDMNDMJYPI-VZUCSPMQSA-N
XLogP4.41
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one
CID 19559153
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559388
(E)-3-(3-methylthiophen-2-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559242
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559203
(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559185
N-ethyl-N-(3-methylphenyl)-3-pyrrol-1-ylbenzamide
CID 110295328
N-(4-acetamidobutyl)-3-pyrrol-1-ylbenzamide
CID 110356799
(E)-1-(2-methoxyphenyl)hept-2-en-1-one
CID 19567082
1-(3-prop-1-en-2-ylphenyl)pyrrole
CID 174651614
N-(2-ethyl-2-hydroxybutyl)-3-pyrrol-1-ylbenzamide
CID 65113690
1-[3-[(E)-hex-1-enyl]phenyl]ethanone
CID 10512317
(E)-1-(4-bromophenyl)dec-2-en-1-one
CID 122377174

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one?
The IUPAC name of (E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one (CID 19559384) is (E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one.
What is the SMILES notation for (E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one?
The canonical SMILES for (E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one is CCCC/C=C/C(=O)c1cccc(-n2cccc2)c1.
What is the InChIKey of (E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one?
The InChIKey is YVVZGDMNDMJYPI-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H19NO/c1-2-3-4-5-11-17(19)15-9-8-10-16(14-15)18-12-6-7-13-18/h5-14H,2-4H2,1H3/b11-5+.
What are the key properties of (E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one?
(E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one has a molecular weight of 253.35 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-pyrrol-1-ylphenyl)hept-2-en-1-one is sourced from PubChem (CID 19559384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).