(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid

C26H22O3S — CID 23017746

IUPAC(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2cccs2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C26H22O3S/c27-26(28)12-11-22-10-8-20(17-24-6-3-15-30-24)18-25(22)29-14-13-19-7-9-21-4-1-2-5-23(21)16-19/h1-12,15-16,18H,13-14,17H2,(H,27,28)/b12-11+
InChIKeyXGKGVJIBKHFKMF-VAWYXSNFSA-N
MW414.53 g/mol
LogP6.21
Rot. Bonds8

About (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid

(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 23017746) has the molecular formula C26H22O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID23017746
Molecular FormulaC26H22O3S
Molecular Weight414.53 g/mol
Exact Mass414.13
IUPAC Name(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2cccs2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C26H22O3S/c27-26(28)12-11-22-10-8-20(17-24-6-3-15-30-24)18-25(22)29-14-13-19-7-9-21-4-1-2-5-23(21)16-19/h1-12,15-16,18H,13-14,17H2,(H,27,28)/b12-11+
InChIKeyXGKGVJIBKHFKMF-VAWYXSNFSA-N
XLogP6.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid (CID 23017746) is (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cc2cccs2)cc1OCCc1ccc2ccccc2c1.
What is the InChIKey of (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is XGKGVJIBKHFKMF-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H22O3S/c27-26(28)12-11-22-10-8-20(17-24-6-3-15-30-24)18-25(22)29-14-13-19-7-9-21-4-1-2-5-23(21)16-19/h1-12,15-16,18H,13-14,17H2,(H,27,28)/b12-11+.
What are the key properties of (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 414.53 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(thiophen-2-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 23017746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).