(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid

C25H22N2O3 — CID 10294290

IUPAC(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C25H22N2O3/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19/h1-11,13-14,16-17H,12,15,18H2,(H,28,29)/b11-10+
InChIKeyBAXFMLZOUPMNQW-ZHACJKMWSA-N
MW398.46 g/mol
LogP4.80
Rot. Bonds8

About (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid

(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 10294290) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID10294290
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C25H22N2O3/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19/h1-11,13-14,16-17H,12,15,18H2,(H,28,29)/b11-10+
InChIKeyBAXFMLZOUPMNQW-ZHACJKMWSA-N
XLogP4.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid (CID 10294290) is (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1.
What is the InChIKey of (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is BAXFMLZOUPMNQW-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19/h1-11,13-14,16-17H,12,15,18H2,(H,28,29)/b11-10+.
What are the key properties of (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10294290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).