(E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid

C14H17FO3 — CID 82049534

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid
SMILESCOc1ccc(/C(=C/C(=O)O)CC(C)C)cc1F
InChIInChI=1S/C14H17FO3/c1-9(2)6-11(8-14(16)17)10-4-5-13(18-3)12(15)7-10/h4-5,7-9H,6H2,1-3H3,(H,16,17)/b11-8+
InChIKeyLDQOWIBXTUNEIS-DHZHZOJOSA-N
MW252.28 g/mol
LogP3.35
Rot. Bonds5

About (E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid

(E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid (PubChem CID 82049534) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid
PubChem CID82049534
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid
SMILESCOc1ccc(/C(=C/C(=O)O)CC(C)C)cc1F
InChIInChI=1S/C14H17FO3/c1-9(2)6-11(8-14(16)17)10-4-5-13(18-3)12(15)7-10/h4-5,7-9H,6H2,1-3H3,(H,16,17)/b11-8+
InChIKeyLDQOWIBXTUNEIS-DHZHZOJOSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one
CID 175687511
(3-fluoro-4-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 63491623
2-amino-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 82048621
3-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 116564462
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43220189
3-fluoro-4-methoxybenzoate
CID 4251674
2-(aminomethyl)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-one
CID 116597896
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
2-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 82281962
2-amino-3-(3-fluoro-4-methoxyphenyl)-3-oxopropanoic acid
CID 116920466
3-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 81463484
N-(2-chloropropyl)-3-fluoro-4-methoxybenzamide
CID 114296589

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid (CID 82049534) is (E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid is COc1ccc(/C(=C/C(=O)O)CC(C)C)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid?
The InChIKey is LDQOWIBXTUNEIS-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H17FO3/c1-9(2)6-11(8-14(16)17)10-4-5-13(18-3)12(15)7-10/h4-5,7-9H,6H2,1-3H3,(H,16,17)/b11-8+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid?
(E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid has a molecular weight of 252.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-5-methylhex-2-enoic acid is sourced from PubChem (CID 82049534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).