(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid

C18H12F4O3 — CID 160530317

IUPAC(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)c(F)c1.O=C/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C9H6F2O2.C9H6F2O/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;10-8-4-3-7(2-1-5-12)6-9(8)11/h1-5H,(H,12,13);1-6H/b4-2+;2-1+
InChIKeyQVLJNSLJCWUUCJ-IHOOPVTCSA-N
MW352.28 g/mol
LogP4.24
Rot. Bonds4

About (E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid

(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid (PubChem CID 160530317) has the molecular formula C18H12F4O3 and a molecular weight of 352.28 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
PubChem CID160530317
Molecular FormulaC18H12F4O3
Molecular Weight352.28 g/mol
Exact Mass352.07
IUPAC Name(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)c(F)c1.O=C/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C9H6F2O2.C9H6F2O/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;10-8-4-3-7(2-1-5-12)6-9(8)11/h1-5H,(H,12,13);1-6H/b4-2+;2-1+
InChIKeyQVLJNSLJCWUUCJ-IHOOPVTCSA-N
XLogP4.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
CID 91757423
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
CID 53401702
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944
(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 75487324
3-(3-fluoro-4-pyridin-3-ylphenyl)prop-2-enoic acid
CID 75177444
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid (CID 160530317) is (E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(F)c(F)c1.O=C/C=C/c1ccc(F)c(F)c1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid?
The InChIKey is QVLJNSLJCWUUCJ-IHOOPVTCSA-N. The full InChI is InChI=1S/C9H6F2O2.C9H6F2O/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;10-8-4-3-7(2-1-5-12)6-9(8)11/h1-5H,(H,12,13);1-6H/b4-2+;2-1+.
What are the key properties of (E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid?
(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid has a molecular weight of 352.28 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 160530317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).