(E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal

C28H24ClF2NO3 — CID 157301227

IUPAC(E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal
SMILESCc1cc(F)cc(/C=C/C=O)c1.Cc1ccc(F)c(/C=C/C=O)c1.O=C/C=C/c1cncc(Cl)c1
InChIInChI=1S/2C10H9FO.C8H6ClNO/c1-8-4-5-10(11)9(7-8)3-2-6-12;1-8-5-9(3-2-4-12)7-10(11)6-8;9-8-4-7(2-1-3-11)5-10-6-8/h2*2-7H,1H3;1-6H/b2*3-2+;2-1+
InChIKeyBBXPQAZJRBFBFH-FQTOWQJCSA-N
MW495.95 g/mol
LogP6.64
Rot. Bonds6

About (E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal

(E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal (PubChem CID 157301227) has the molecular formula C28H24ClF2NO3 and a molecular weight of 495.95 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal
PubChem CID157301227
Molecular FormulaC28H24ClF2NO3
Molecular Weight495.95 g/mol
Exact Mass495.14
IUPAC Name(E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal
SMILESCc1cc(F)cc(/C=C/C=O)c1.Cc1ccc(F)c(/C=C/C=O)c1.O=C/C=C/c1cncc(Cl)c1
InChIInChI=1S/2C10H9FO.C8H6ClNO/c1-8-4-5-10(11)9(7-8)3-2-6-12;1-8-5-9(3-2-4-12)7-10(11)6-8;9-8-4-7(2-1-3-11)5-10-6-8/h2*2-7H,1H3;1-6H/b2*3-2+;2-1+
InChIKeyBBXPQAZJRBFBFH-FQTOWQJCSA-N
XLogP6.64
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.95
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethylphenyl)prop-2-enal
CID 21498051
3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal
CID 169460000
ethane;2-fluoro-5-methylbenzaldehyde
CID 144639073
6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one
CID 134253192
2-[(E)-2-bromoethenyl]-1-fluoro-4-methylbenzene
CID 165465250
3-(4-chloro-3,5-dimethylphenyl)prop-2-enal
CID 169458935
3-(2,4-dichlorophenyl)prop-2-enal
CID 4193011
3-(3-chlorophenyl)prop-2-enal
CID 2763111
(E)-3-(2,3,5-trifluorophenyl)prop-2-enal
CID 87564902
3-(2,4-difluorophenyl)prop-2-enal
CID 2763109
3-(2,6-dichloro-4-pyridinyl)prop-2-enal
CID 169460002
(E)-3-(5-pyridin-2-yl-3-pyridinyl)prop-2-enal
CID 22735171

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal?
The IUPAC name of (E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal (CID 157301227) is (E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal is Cc1cc(F)cc(/C=C/C=O)c1.Cc1ccc(F)c(/C=C/C=O)c1.O=C/C=C/c1cncc(Cl)c1.
What is the InChIKey of (E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal?
The InChIKey is BBXPQAZJRBFBFH-FQTOWQJCSA-N. The full InChI is InChI=1S/2C10H9FO.C8H6ClNO/c1-8-4-5-10(11)9(7-8)3-2-6-12;1-8-5-9(3-2-4-12)7-10(11)6-8;9-8-4-7(2-1-3-11)5-10-6-8/h2*2-7H,1H3;1-6H/b2*3-2+;2-1+.
What are the key properties of (E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal?
(E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal has a molecular weight of 495.95 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-3-pyridinyl)prop-2-enal;(E)-3-(2-fluoro-5-methylphenyl)prop-2-enal;(E)-3-(3-fluoro-5-methylphenyl)prop-2-enal is sourced from PubChem (CID 157301227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).