(E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid

C20H20F2O5 — CID 141288383

IUPAC(E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCCCOc1c(F)ccc(OCc2ccccc2/C(=C\OC)C(=O)O)c1F
InChIInChI=1S/C20H20F2O5/c1-3-10-26-19-16(21)8-9-17(18(19)22)27-11-13-6-4-5-7-14(13)15(12-25-2)20(23)24/h4-9,12H,3,10-11H2,1-2H3,(H,23,24)/b15-12+
InChIKeyQSFITVNRXLBHNU-NTCAYCPXSA-N
MW378.37 g/mol
LogP4.40
Rot. Bonds9

About (E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 141288383) has the molecular formula C20H20F2O5 and a molecular weight of 378.37 g/mol. Its IUPAC name is (E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID141288383
Molecular FormulaC20H20F2O5
Molecular Weight378.37 g/mol
Exact Mass378.13
IUPAC Name(E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCCCOc1c(F)ccc(OCc2ccccc2/C(=C\OC)C(=O)O)c1F
InChIInChI=1S/C20H20F2O5/c1-3-10-26-19-16(21)8-9-17(18(19)22)27-11-13-6-4-5-7-14(13)15(12-25-2)20(23)24/h4-9,12H,3,10-11H2,1-2H3,(H,23,24)/b15-12+
InChIKeyQSFITVNRXLBHNU-NTCAYCPXSA-N
XLogP4.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid (CID 141288383) is (E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid is CCCOc1c(F)ccc(OCc2ccccc2/C(=C\OC)C(=O)O)c1F.
What is the InChIKey of (E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is QSFITVNRXLBHNU-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H20F2O5/c1-3-10-26-19-16(21)8-9-17(18(19)22)27-11-13-6-4-5-7-14(13)15(12-25-2)20(23)24/h4-9,12H,3,10-11H2,1-2H3,(H,23,24)/b15-12+.
What are the key properties of (E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 378.37 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 141288383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).