2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal

C19H24ClFO — CID 143928423

IUPAC2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal
SMILESC=C/C=C(\C=C)c1ccc(C(C)C=O)cc1F.CCC(C)Cl
InChIInChI=1S/C15H15FO.C4H9Cl/c1-4-6-12(5-2)14-8-7-13(9-15(14)16)11(3)10-17;1-3-4(2)5/h4-11H,1-2H2,3H3;4H,3H2,1-2H3/b12-6+;
InChIKeyZAATVAFNDSLAGV-WXIWBVQFSA-N
MW322.85 g/mol
LogP5.91
Rot. Bonds6

About 2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal

2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal (PubChem CID 143928423) has the molecular formula C19H24ClFO and a molecular weight of 322.85 g/mol. Its IUPAC name is 2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal.

Molecular Properties

Compound Name2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal
PubChem CID143928423
Molecular FormulaC19H24ClFO
Molecular Weight322.85 g/mol
Exact Mass322.15
IUPAC Name2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal
SMILESC=C/C=C(\C=C)c1ccc(C(C)C=O)cc1F.CCC(C)Cl
InChIInChI=1S/C15H15FO.C4H9Cl/c1-4-6-12(5-2)14-8-7-13(9-15(14)16)11(3)10-17;1-3-4(2)5/h4-11H,1-2H2,3H3;4H,3H2,1-2H3/b12-6+;
InChIKeyZAATVAFNDSLAGV-WXIWBVQFSA-N
XLogP5.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.85
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal
CID 90770571
2-[4-(chloromethyl)-3-fluorophenyl]propanal
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2-(3-fluoro-4-sulfanylphenyl)propanal
CID 134639403
2-[4-fluoro-3-(trifluoromethoxy)phenyl]propanal
CID 174601594
2-[4-(4-bromo-2-fluorophenyl)-3-fluorophenyl]propanal
CID 21406740
2-[4-(bromomethyl)-3-hydroxyphenyl]propanal
CID 134639958
2-(3-amino-4-ethylphenyl)propanal
CID 134639349
2-[3-chloro-4-(4-chloro-2-fluorophenyl)phenyl]propanal
CID 21406797
(2E)-1-(6-butan-2-ylnaphthalen-2-yl)-2-ethenylpenta-2,4-dien-1-one
CID 143060611
N-ethyl-2-fluoro-4-propan-2-ylbenzamide
CID 174350418
2-[4-amino-3-(ethylamino)phenyl]propanal
CID 174473026
2-(4-chloro-3-methylphenyl)propanal
CID 57241327

Frequently Asked Questions

What is the IUPAC name of 2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal?
The IUPAC name of 2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal (CID 143928423) is 2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal.
What is the SMILES notation for 2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal?
The canonical SMILES for 2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal is C=C/C=C(\C=C)c1ccc(C(C)C=O)cc1F.CCC(C)Cl.
What is the InChIKey of 2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal?
The InChIKey is ZAATVAFNDSLAGV-WXIWBVQFSA-N. The full InChI is InChI=1S/C15H15FO.C4H9Cl/c1-4-6-12(5-2)14-8-7-13(9-15(14)16)11(3)10-17;1-3-4(2)5/h4-11H,1-2H2,3H3;4H,3H2,1-2H3/b12-6+;.
What are the key properties of 2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal?
2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal has a molecular weight of 322.85 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal is sourced from PubChem (CID 143928423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).