(E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid

C25H28N2O6 — CID 23836713

IUPAC(E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid
SMILESCC(C)(CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccccc1OCCO
InChIInChI=1S/C25H28N2O6/c1-25(2,14-6-5-9-22(29)30)23(20-7-3-4-8-21(20)32-16-15-28)33-24(31)27-19-12-10-18(17-26)11-13-19/h3-5,7-13,23,28H,6,14-16H2,1-2H3,(H,27,31)(H,29,30)/b9-5+/t23-/m1/s1
InChIKeySDROSAZIQZMSCG-DXSBJVNVSA-N
MW452.51 g/mol
LogP4.67
Rot. Bonds11

About (E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid

(E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid (PubChem CID 23836713) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid.

Molecular Properties

Compound Name(E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid
PubChem CID23836713
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name(E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid
SMILESCC(C)(CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccccc1OCCO
InChIInChI=1S/C25H28N2O6/c1-25(2,14-6-5-9-22(29)30)23(20-7-3-4-8-21(20)32-16-15-28)33-24(31)27-19-12-10-18(17-26)11-13-19/h3-5,7-13,23,28H,6,14-16H2,1-2H3,(H,27,31)(H,29,30)/b9-5+/t23-/m1/s1
InChIKeySDROSAZIQZMSCG-DXSBJVNVSA-N
XLogP4.67
TPSA128.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.67
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,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23920884
(E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid
CID 23892856
[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892838
[(E,1R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23976836
[(1R,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23865033
(E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23779056
(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid
CID 23865109
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23865011
[(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23836710
[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23865025
[(E,1S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892998
(E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23892851

Frequently Asked Questions

What is the IUPAC name of (E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid?
The IUPAC name of (E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid (CID 23836713) is (E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid.
What is the SMILES notation for (E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid?
The canonical SMILES for (E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid is CC(C)(CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1ccccc1OCCO.
What is the InChIKey of (E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid?
The InChIKey is SDROSAZIQZMSCG-DXSBJVNVSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-25(2,14-6-5-9-22(29)30)23(20-7-3-4-8-21(20)32-16-15-28)33-24(31)27-19-12-10-18(17-26)11-13-19/h3-5,7-13,23,28H,6,14-16H2,1-2H3,(H,27,31)(H,29,30)/b9-5+/t23-/m1/s1.
What are the key properties of (E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid?
(E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid is sourced from PubChem (CID 23836713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).