(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid

C14H15F3O4 — CID 115514444

IUPAC(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
SMILESCOc1cccc(/C=C/C(=O)O)c1OCCCC(F)(F)F
InChIInChI=1S/C14H15F3O4/c1-20-11-5-2-4-10(6-7-12(18)19)13(11)21-9-3-8-14(15,16)17/h2,4-7H,3,8-9H2,1H3,(H,18,19)/b7-6+
InChIKeyCAJRBQOMMWMFCV-VOTSOKGWSA-N
MW304.26 g/mol
LogP3.51
Rot. Bonds7

About (E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid

(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid (PubChem CID 115514444) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is (E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
PubChem CID115514444
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
SMILESCOc1cccc(/C=C/C(=O)O)c1OCCCC(F)(F)F
InChIInChI=1S/C14H15F3O4/c1-20-11-5-2-4-10(6-7-12(18)19)13(11)21-9-3-8-14(15,16)17/h2,4-7H,3,8-9H2,1H3,(H,18,19)/b7-6+
InChIKeyCAJRBQOMMWMFCV-VOTSOKGWSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616505
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
CID 77011158
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid (CID 115514444) is (E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid is COc1cccc(/C=C/C(=O)O)c1OCCCC(F)(F)F.
What is the InChIKey of (E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid?
The InChIKey is CAJRBQOMMWMFCV-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-20-11-5-2-4-10(6-7-12(18)19)13(11)21-9-3-8-14(15,16)17/h2,4-7H,3,8-9H2,1H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid has a molecular weight of 304.26 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115514444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).