3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid

C20H23NO3 — CID 67273197

IUPAC3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid
SMILESCCCCOc1cc(C=CC(=O)O)ccc1-c1cccc(NC)c1
InChIInChI=1S/C20H23NO3/c1-3-4-12-24-19-13-15(9-11-20(22)23)8-10-18(19)16-6-5-7-17(14-16)21-2/h5-11,13-14,21H,3-4,12H2,1-2H3,(H,22,23)
InChIKeyVLMLUZAEOZVQIS-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.67
Rot. Bonds8

About 3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid

3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid (PubChem CID 67273197) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid
PubChem CID67273197
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid
SMILESCCCCOc1cc(C=CC(=O)O)ccc1-c1cccc(NC)c1
InChIInChI=1S/C20H23NO3/c1-3-4-12-24-19-13-15(9-11-20(22)23)8-10-18(19)16-6-5-7-17(14-16)21-2/h5-11,13-14,21H,3-4,12H2,1-2H3,(H,22,23)
InChIKeyVLMLUZAEOZVQIS-UHFFFAOYSA-N
XLogP4.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid
CID 11605749
(Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid
CID 68965764
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619
3-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
CID 54251310
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid
CID 54533769
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid
CID 69017206
(E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 22987086
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid
CID 59467294
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627

Frequently Asked Questions

What is the IUPAC name of 3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid (CID 67273197) is 3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid is CCCCOc1cc(C=CC(=O)O)ccc1-c1cccc(NC)c1.
What is the InChIKey of 3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is VLMLUZAEOZVQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-4-12-24-19-13-15(9-11-20(22)23)8-10-18(19)16-6-5-7-17(14-16)21-2/h5-11,13-14,21H,3-4,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid?
3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 325.41 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67273197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).