2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid

C31H27NO4 — CID 163775035

IUPAC2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
SMILESC=C(c1ccc(/C(=C/COc2ccc(OCC(=O)O)c(C)c2)c2ccccc2)cc1)c1ccccn1
InChIInChI=1S/C31H27NO4/c1-22-20-27(15-16-30(22)36-21-31(33)34)35-19-17-28(25-8-4-3-5-9-25)26-13-11-24(12-14-26)23(2)29-10-6-7-18-32-29/h3-18,20H,2,19,21H2,1H3,(H,33,34)/b28-17+
InChIKeyMJRRNLQUSVKELA-OGLMXYFKSA-N
MW477.56 g/mol
LogP6.43
Rot. Bonds10

About 2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid

2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid (PubChem CID 163775035) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
PubChem CID163775035
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
SMILESC=C(c1ccc(/C(=C/COc2ccc(OCC(=O)O)c(C)c2)c2ccccc2)cc1)c1ccccn1
InChIInChI=1S/C31H27NO4/c1-22-20-27(15-16-30(22)36-21-31(33)34)35-19-17-28(25-8-4-3-5-9-25)26-13-11-24(12-14-26)23(2)29-10-6-7-18-32-29/h3-18,20H,2,19,21H2,1H3,(H,33,34)/b28-17+
InChIKeyMJRRNLQUSVKELA-OGLMXYFKSA-N
XLogP6.43
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69006421
2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69004195
2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 89362807
2-[4-[(Z)-3-[4-(2-tert-butylphenyl)phenyl]-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 154975949
2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67965806
2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate
CID 158737907
2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
CID 67145741
2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 129167647
2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
CID 23633279
2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 23633631
ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate
CID 163382581
2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67146619

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid (CID 163775035) is 2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid is C=C(c1ccc(/C(=C/COc2ccc(OCC(=O)O)c(C)c2)c2ccccc2)cc1)c1ccccn1.
What is the InChIKey of 2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?
The InChIKey is MJRRNLQUSVKELA-OGLMXYFKSA-N. The full InChI is InChI=1S/C31H27NO4/c1-22-20-27(15-16-30(22)36-21-31(33)34)35-19-17-28(25-8-4-3-5-9-25)26-13-11-24(12-14-26)23(2)29-10-6-7-18-32-29/h3-18,20H,2,19,21H2,1H3,(H,33,34)/b28-17+.
What are the key properties of 2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?
2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid has a molecular weight of 477.56 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid is sourced from PubChem (CID 163775035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).