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

C28H24O4 — CID 10273914

IUPAC(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenoxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(COc2ccccc2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C28H24O4/c29-28(30)15-14-24-13-11-22(20-32-26-8-2-1-3-9-26)19-27(24)31-17-16-21-10-12-23-6-4-5-7-25(23)18-21/h1-15,18-19H,16-17,20H2,(H,29,30)/b15-14+
InChIKeyHHJYFJGRTMWIMW-CCEZHUSRSA-N
MW424.50 g/mol
LogP6.14
Rot. Bonds9

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

(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 10273914) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenoxymethyl)phenyl]prop-2-enoic acid
PubChem CID10273914
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenoxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(COc2ccccc2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C28H24O4/c29-28(30)15-14-24-13-11-22(20-32-26-8-2-1-3-9-26)19-27(24)31-17-16-21-10-12-23-6-4-5-7-25(23)18-21/h1-15,18-19H,16-17,20H2,(H,29,30)/b15-14+
InChIKeyHHJYFJGRTMWIMW-CCEZHUSRSA-N
XLogP6.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.14
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-(phenoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenoxymethyl)phenyl]prop-2-enoic acid (CID 10273914) is (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenoxymethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(COc2ccccc2)cc1OCCc1ccc2ccccc2c1.
What is the InChIKey of (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is HHJYFJGRTMWIMW-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H24O4/c29-28(30)15-14-24-13-11-22(20-32-26-8-2-1-3-9-26)19-27(24)31-17-16-21-10-12-23-6-4-5-7-25(23)18-21/h1-15,18-19H,16-17,20H2,(H,29,30)/b15-14+.
What are the key properties of (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenoxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 424.50 g/mol, XLogP of 6.14, 9 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-(phenoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10273914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).