[(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate

C20H23NO3 — CID 132500055

IUPAC[(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate
SMILESCC(=O)O/C=C\[C@@H](c1ccccc1)[C@@H](O)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H23NO3/c1-15(22)24-14-13-19(16-7-5-4-6-8-16)20(23)17-9-11-18(12-10-17)21(2)3/h4-14,19-20,23H,1-3H3/b14-13-/t19-,20-/m0/s1
InChIKeyODKHKNGYFPHTIL-CMNJNXTGSA-N
MW325.41 g/mol
LogP3.65
Rot. Bonds6

About [(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate

[(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate (PubChem CID 132500055) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate.

Molecular Properties

Compound Name[(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate
PubChem CID132500055
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate
SMILESCC(=O)O/C=C\[C@@H](c1ccccc1)[C@@H](O)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H23NO3/c1-15(22)24-14-13-19(16-7-5-4-6-8-16)20(23)17-9-11-18(12-10-17)21(2)3/h4-14,19-20,23H,1-3H3/b14-13-/t19-,20-/m0/s1
InChIKeyODKHKNGYFPHTIL-CMNJNXTGSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(Z,3S,4R)-4-hydroxy-3-(4-methoxyphenyl)-4-phenylbut-1-enyl] acetate
CID 132500061
3-phenylbut-1-enyl acetate
CID 154165575
4-[[[4-(dimethylamino)phenyl]-phenylmethoxy]-phenylmethyl]-N,N-dimethylaniline
CID 102127317
(2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide
CID 134855963
2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
CID 20558335
3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid
CID 82349136
S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate
CID 12656517
ethenyl acetate;1-phenylethanol
CID 170349745
ethyl (2E,4E,6R,7R)-7-[4-(dimethylamino)phenyl]-7-hydroxy-4,6-dimethylhepta-2,4-dienoate
CID 118703143
(2E,4E)-7-[4-(dimethylamino)phenyl]-N,7-dihydroxy-4,6-dimethylhepta-2,4-dienamide
CID 141453072
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
4-[buta-1,3-dienoxy(phenyl)methyl]-N,N-dimethylaniline
CID 118966147

Frequently Asked Questions

What is the IUPAC name of [(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate?
The IUPAC name of [(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate (CID 132500055) is [(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate.
What is the SMILES notation for [(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate?
The canonical SMILES for [(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate is CC(=O)O/C=C\[C@@H](c1ccccc1)[C@@H](O)c1ccc(N(C)C)cc1.
What is the InChIKey of [(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate?
The InChIKey is ODKHKNGYFPHTIL-CMNJNXTGSA-N. The full InChI is InChI=1S/C20H23NO3/c1-15(22)24-14-13-19(16-7-5-4-6-8-16)20(23)17-9-11-18(12-10-17)21(2)3/h4-14,19-20,23H,1-3H3/b14-13-/t19-,20-/m0/s1.
What are the key properties of [(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate?
[(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate has a molecular weight of 325.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate is sourced from PubChem (CID 132500055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).