(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid

C23H24N2O6 — CID 23865109

IUPAC(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C23H24N2O6/c1-23(2,11-10-20(27)28)21(17-4-3-5-19(14-17)30-13-12-26)31-22(29)25-18-8-6-16(15-24)7-9-18/h3-11,14,21,26H,12-13H2,1-2H3,(H,25,29)(H,27,28)/b11-10+/t21-/m0/s1
InChIKeyRYOABFWPOPIJGW-ZJVMWOEPSA-N
MW424.45 g/mol
LogP3.89
Rot. Bonds9

About (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid

(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid (PubChem CID 23865109) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid
PubChem CID23865109
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C23H24N2O6/c1-23(2,11-10-20(27)28)21(17-4-3-5-19(14-17)30-13-12-26)31-22(29)25-18-8-6-16(15-24)7-9-18/h3-11,14,21,26H,12-13H2,1-2H3,(H,25,29)(H,27,28)/b11-10+/t21-/m0/s1
InChIKeyRYOABFWPOPIJGW-ZJVMWOEPSA-N
XLogP3.89
TPSA128.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.89
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,1S)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23976867
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23920961
[(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892998
[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23808125
(E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid
CID 23836713
[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892838
[(E,1S)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23948855
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23750076
[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23808124
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23808140
[(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23836771
(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid?
The IUPAC name of (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid (CID 23865109) is (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid is CC(C)(/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1cccc(OCCO)c1.
What is the InChIKey of (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid?
The InChIKey is RYOABFWPOPIJGW-ZJVMWOEPSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-23(2,11-10-20(27)28)21(17-4-3-5-19(14-17)30-13-12-26)31-22(29)25-18-8-6-16(15-24)7-9-18/h3-11,14,21,26H,12-13H2,1-2H3,(H,25,29)(H,27,28)/b11-10+/t21-/m0/s1.
What are the key properties of (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid?
(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid has a molecular weight of 424.45 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 23865109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).