(Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid

C20H21FO5 — CID 71182860

IUPAC(Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid
SMILESCCO/C(=C\c1ccc(OC[C@@H](F)c2cccc(OC)c2)cc1)C(=O)O
InChIInChI=1S/C20H21FO5/c1-3-25-19(20(22)23)11-14-7-9-16(10-8-14)26-13-18(21)15-5-4-6-17(12-15)24-2/h4-12,18H,3,13H2,1-2H3,(H,22,23)/b19-11-/t18-/m1/s1
InChIKeyGNYPVBOCTIQRBO-NPBUNYCVSA-N
MW360.38 g/mol
LogP4.25
Rot. Bonds9

About (Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid

(Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 71182860) has the molecular formula C20H21FO5 and a molecular weight of 360.38 g/mol. Its IUPAC name is (Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID71182860
Molecular FormulaC20H21FO5
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name(Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid
SMILESCCO/C(=C\c1ccc(OC[C@@H](F)c2cccc(OC)c2)cc1)C(=O)O
InChIInChI=1S/C20H21FO5/c1-3-25-19(20(22)23)11-14-7-9-16(10-8-14)26-13-18(21)15-5-4-6-17(12-15)24-2/h4-12,18H,3,13H2,1-2H3,(H,22,23)/b19-11-/t18-/m1/s1
InChIKeyGNYPVBOCTIQRBO-NPBUNYCVSA-N
XLogP4.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.25
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'}

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Related Compounds

(Z)-2-ethoxy-3-[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-fluoroethoxy]phenyl]prop-2-enoic acid
CID 71182854
2-(4-ethoxyphenoxy)-1-(3-methoxyphenyl)ethanamine
CID 16791340
2-(3-methoxyphenyl)-3-phenoxypropanoic acid
CID 117243370
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 69009380
2-ethoxy-3-(4-ethylphenyl)prop-2-enoic acid
CID 139651424
ethyl 2-(3-methoxyphenoxy)-2-phenylacetate
CID 117065644
1-[4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]ethanone
CID 81133388
2-(2,3-dihydroxypropoxy)-3-[4-(2,3-dihydroxypropoxy)phenyl]prop-2-enoic acid
CID 57052843
3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid
CID 139651231
3-(4-chlorophenoxy)-2-(3-methoxyphenyl)propanoic acid
CID 117243488
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid (CID 71182860) is (Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid is CCO/C(=C\c1ccc(OC[C@@H](F)c2cccc(OC)c2)cc1)C(=O)O.
What is the InChIKey of (Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is GNYPVBOCTIQRBO-NPBUNYCVSA-N. The full InChI is InChI=1S/C20H21FO5/c1-3-25-19(20(22)23)11-14-7-9-16(10-8-14)26-13-18(21)15-5-4-6-17(12-15)24-2/h4-12,18H,3,13H2,1-2H3,(H,22,23)/b19-11-/t18-/m1/s1.
What are the key properties of (Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid?
(Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 360.38 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethoxy-3-[4-[(2S)-2-fluoro-2-(3-methoxyphenyl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71182860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).