3-(5-fluoro-2-methoxyphenyl)prop-2-enal

C10H9FO2 — CID 131847071

IUPAC3-(5-fluoro-2-methoxyphenyl)prop-2-enal
SMILESCOc1ccc(F)cc1C=CC=O
InChIInChI=1S/C10H9FO2/c1-13-10-5-4-9(11)7-8(10)3-2-6-12/h2-7H,1H3
InChIKeyMQRQCZSJUGGENE-UHFFFAOYSA-N
MW180.18 g/mol
LogP2.05
Rot. Bonds3

About 3-(5-fluoro-2-methoxyphenyl)prop-2-enal

3-(5-fluoro-2-methoxyphenyl)prop-2-enal (PubChem CID 131847071) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxyphenyl)prop-2-enal
PubChem CID131847071
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name3-(5-fluoro-2-methoxyphenyl)prop-2-enal
SMILESCOc1ccc(F)cc1C=CC=O
InChIInChI=1S/C10H9FO2/c1-13-10-5-4-9(11)7-8(10)3-2-6-12/h2-7H,1H3
InChIKeyMQRQCZSJUGGENE-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 52.05
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-(2-ethoxy-5-fluorophenyl)prop-2-enal
CID 169459314
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal
CID 169459540
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
3-(2,4-difluorophenyl)prop-2-enal
CID 2763109
4-fluoro-2-methoxybenzaldehyde
CID 2774537
4-(18F)fluoro-2-methoxy(18F)benzaldehyde
CID 14816736
3-(4-fluoro-2-hydroxyphenyl)prop-2-enal
CID 169458747
5-(5-fluoro-2-methoxyphenyl)-2-methoxybenzaldehyde
CID 54910498
3-(2,6-dimethoxyphenyl)prop-2-enal
CID 54191678
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
5-(4-fluoro-2-methoxyphenyl)-2-methoxybenzaldehyde
CID 74891133

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxyphenyl)prop-2-enal?
The IUPAC name of 3-(5-fluoro-2-methoxyphenyl)prop-2-enal (CID 131847071) is 3-(5-fluoro-2-methoxyphenyl)prop-2-enal.
What is the SMILES notation for 3-(5-fluoro-2-methoxyphenyl)prop-2-enal?
The canonical SMILES for 3-(5-fluoro-2-methoxyphenyl)prop-2-enal is COc1ccc(F)cc1C=CC=O.
What is the InChIKey of 3-(5-fluoro-2-methoxyphenyl)prop-2-enal?
The InChIKey is MQRQCZSJUGGENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c1-13-10-5-4-9(11)7-8(10)3-2-6-12/h2-7H,1H3.
What are the key properties of 3-(5-fluoro-2-methoxyphenyl)prop-2-enal?
3-(5-fluoro-2-methoxyphenyl)prop-2-enal has a molecular weight of 180.18 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 131847071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).