(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal

C10H8F2O2 — CID 145218910

IUPAC(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal
SMILESCOc1c(F)cc(/C=C/C=O)cc1F
InChIInChI=1S/C10H8F2O2/c1-14-10-8(11)5-7(3-2-4-13)6-9(10)12/h2-6H,1H3/b3-2+
InChIKeyWITBWNLKQODDMU-NSCUHMNNSA-N
MW198.17 g/mol
LogP2.19
Rot. Bonds3

About (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal

(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal (PubChem CID 145218910) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal
PubChem CID145218910
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal
SMILESCOc1c(F)cc(/C=C/C=O)cc1F
InChIInChI=1S/C10H8F2O2/c1-14-10-8(11)5-7(3-2-4-13)6-9(10)12/h2-6H,1H3/b3-2+
InChIKeyWITBWNLKQODDMU-NSCUHMNNSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.19
H-Bond Donors ≤ 50
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-(3,4-difluoro-5-methoxyphenyl)prop-2-enal
CID 169459337
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
3-fluoro-4-methoxy-5-methylbenzaldehyde
CID 83827035
N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide
CID 170489005
3-fluoro-5-formyl-2-methoxybenzenesulfonyl chloride
CID 171009670
(E)-3-(3,5-dimethylphenyl)prop-2-enal
CID 21498051
3-(3,5-dihydroxyphenyl)prop-2-enal
CID 54245519
(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal
CID 14302930
butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 66733763
(E)-3-(3,5-difluoro-4-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 10215648
(E)-3-(3-fluoro-5-formyl-2-methoxyphenyl)prop-2-enoic acid
CID 171009921
3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal
CID 79331501

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal?
The IUPAC name of (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal (CID 145218910) is (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal is COc1c(F)cc(/C=C/C=O)cc1F.
What is the InChIKey of (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal?
The InChIKey is WITBWNLKQODDMU-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8F2O2/c1-14-10-8(11)5-7(3-2-4-13)6-9(10)12/h2-6H,1H3/b3-2+.
What are the key properties of (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal?
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal has a molecular weight of 198.17 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 145218910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).