3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one

C17H19NO — CID 123173943

IUPAC3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one
SMILESCCCCc1ccc(C=CC(=O)c2cc[nH]c2)cc1
InChIInChI=1S/C17H19NO/c1-2-3-4-14-5-7-15(8-6-14)9-10-17(19)16-11-12-18-13-16/h5-13,18H,2-4H2,1H3
InChIKeyYQCOLYAUCZKBMH-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.25
Rot. Bonds6

About 3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one

3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one (PubChem CID 123173943) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one
PubChem CID123173943
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one
SMILESCCCCc1ccc(C=CC(=O)c2cc[nH]c2)cc1
InChIInChI=1S/C17H19NO/c1-2-3-4-14-5-7-15(8-6-14)9-10-17(19)16-11-12-18-13-16/h5-13,18H,2-4H2,1H3
InChIKeyYQCOLYAUCZKBMH-UHFFFAOYSA-N
XLogP4.25
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802475
4-[4-[3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802477
3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70379622
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
3-(4-butylphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 146033523
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one (CID 123173943) is 3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one is CCCCc1ccc(C=CC(=O)c2cc[nH]c2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one?
The InChIKey is YQCOLYAUCZKBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-2-3-4-14-5-7-15(8-6-14)9-10-17(19)16-11-12-18-13-16/h5-13,18H,2-4H2,1H3.
What are the key properties of 3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one?
3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one has a molecular weight of 253.34 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 123173943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).