2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid

C20H25NO3 — CID 154130220

IUPAC2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid
SMILESCCCCOC1(N)C=CC(C(C=Cc2ccccc2)C(=O)O)=CC1
InChIInChI=1S/C20H25NO3/c1-2-3-15-24-20(21)13-11-17(12-14-20)18(19(22)23)10-9-16-7-5-4-6-8-16/h4-13,18H,2-3,14-15,21H2,1H3,(H,22,23)
InChIKeyXJSUBFDOLJKMNY-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.76
Rot. Bonds8

About 2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid

2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid (PubChem CID 154130220) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid
PubChem CID154130220
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid
SMILESCCCCOC1(N)C=CC(C(C=Cc2ccccc2)C(=O)O)=CC1
InChIInChI=1S/C20H25NO3/c1-2-3-15-24-20(21)13-11-17(12-14-20)18(19(22)23)10-9-16-7-5-4-6-8-16/h4-13,18H,2-3,14-15,21H2,1H3,(H,22,23)
InChIKeyXJSUBFDOLJKMNY-UHFFFAOYSA-N
XLogP3.76
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic 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

(2R)-2,4-diphenylbut-3-enoic acid
CID 3246496
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
butyl 4-phenylbut-3-enoate
CID 575894
butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42745503
2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid
CID 146374482
butyl 4-[(1-cyano-3-phenylprop-2-enyl)amino]benzoate
CID 71384111
diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11165724
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
2-butoxy-1,3-diphenylprop-2-en-1-one
CID 57177461
[(2Z)-2-benzylideneheptyl] 3-methylbutanoate
CID 6435835
N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
CID 70389547

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid?
The IUPAC name of 2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid (CID 154130220) is 2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid.
What is the SMILES notation for 2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid?
The canonical SMILES for 2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid is CCCCOC1(N)C=CC(C(C=Cc2ccccc2)C(=O)O)=CC1.
What is the InChIKey of 2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid?
The InChIKey is XJSUBFDOLJKMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-2-3-15-24-20(21)13-11-17(12-14-20)18(19(22)23)10-9-16-7-5-4-6-8-16/h4-13,18H,2-3,14-15,21H2,1H3,(H,22,23).
What are the key properties of 2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid?
2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid is sourced from PubChem (CID 154130220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).