(E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid

C26H23NO7 — CID 23836685

IUPAC(E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid
SMILESCC(=O)c1ccc(NC(=O)O[C@@H](c2ccc(O)cc2)[C@H](/C=C/C(=O)O)Oc2ccccc2)cc1
InChIInChI=1S/C26H23NO7/c1-17(28)18-7-11-20(12-8-18)27-26(32)34-25(19-9-13-21(29)14-10-19)23(15-16-24(30)31)33-22-5-3-2-4-6-22/h2-16,23,25,29H,1H3,(H,27,32)(H,30,31)/b16-15+/t23-,25-/m0/s1
InChIKeyDJDHHXZYRWRRCA-AGZMBGAISA-N
MW461.47 g/mol
LogP4.97
Rot. Bonds9

About (E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid

(E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid (PubChem CID 23836685) has the molecular formula C26H23NO7 and a molecular weight of 461.47 g/mol. Its IUPAC name is (E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid
PubChem CID23836685
Molecular FormulaC26H23NO7
Molecular Weight461.47 g/mol
Exact Mass461.15
IUPAC Name(E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid
SMILESCC(=O)c1ccc(NC(=O)O[C@@H](c2ccc(O)cc2)[C@H](/C=C/C(=O)O)Oc2ccccc2)cc1
InChIInChI=1S/C26H23NO7/c1-17(28)18-7-11-20(12-8-18)27-26(32)34-25(19-9-13-21(29)14-10-19)23(15-16-24(30)31)33-22-5-3-2-4-6-22/h2-16,23,25,29H,1H3,(H,27,32)(H,30,31)/b16-15+/t23-,25-/m0/s1
InChIKeyDJDHHXZYRWRRCA-AGZMBGAISA-N
XLogP4.97
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23749951
[(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate
CID 23864964
[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948504
[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23779034
[(E,1R,2R)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-benzoylcarbamate
CID 23892736
[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate
CID 23749897
(E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23976759
(E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid
CID 23808157
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23920428
(E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23807760
[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23808001
[(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948709

Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid?
The IUPAC name of (E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid (CID 23836685) is (E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid.
What is the SMILES notation for (E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid?
The canonical SMILES for (E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid is CC(=O)c1ccc(NC(=O)O[C@@H](c2ccc(O)cc2)[C@H](/C=C/C(=O)O)Oc2ccccc2)cc1.
What is the InChIKey of (E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid?
The InChIKey is DJDHHXZYRWRRCA-AGZMBGAISA-N. The full InChI is InChI=1S/C26H23NO7/c1-17(28)18-7-11-20(12-8-18)27-26(32)34-25(19-9-13-21(29)14-10-19)23(15-16-24(30)31)33-22-5-3-2-4-6-22/h2-16,23,25,29H,1H3,(H,27,32)(H,30,31)/b16-15+/t23-,25-/m0/s1.
What are the key properties of (E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid?
(E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid has a molecular weight of 461.47 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid is sourced from PubChem (CID 23836685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).