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

C21H20N2O6 — CID 23920884

IUPAC(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
SMILESN#Cc1ccc(NC(=O)O[C@H](C/C=C/C(=O)O)c2ccccc2OCCO)cc1
InChIInChI=1S/C21H20N2O6/c22-14-15-8-10-16(11-9-15)23-21(27)29-19(6-3-7-20(25)26)17-4-1-2-5-18(17)28-13-12-24/h1-5,7-11,19,24H,6,12-13H2,(H,23,27)(H,25,26)/b7-3+/t19-/m1/s1
InChIKeyDBNRTXTYMRQQAW-SXQCNTSWSA-N
MW396.40 g/mol
LogP3.25
Rot. Bonds9

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

(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid (PubChem CID 23920884) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
PubChem CID23920884
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
SMILESN#Cc1ccc(NC(=O)O[C@H](C/C=C/C(=O)O)c2ccccc2OCCO)cc1
InChIInChI=1S/C21H20N2O6/c22-14-15-8-10-16(11-9-15)23-21(27)29-19(6-3-7-20(25)26)17-4-1-2-5-18(17)28-13-12-24/h1-5,7-11,19,24H,6,12-13H2,(H,23,27)(H,25,26)/b7-3+/t19-/m1/s1
InChIKeyDBNRTXTYMRQQAW-SXQCNTSWSA-N
XLogP3.25
TPSA128.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.25
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,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid
CID 23836713
(E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid
CID 23892856
(E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23779056
[(1R,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23865033
[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948719
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23865011
[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892838
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23750076
(E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23892851
[(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892607
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
CID 23836459
(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]-4,4-dimethylpent-2-enoic acid
CID 23865109

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid?
The IUPAC name of (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid (CID 23920884) is (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid.
What is the SMILES notation for (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid?
The canonical SMILES for (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid is N#Cc1ccc(NC(=O)O[C@H](C/C=C/C(=O)O)c2ccccc2OCCO)cc1.
What is the InChIKey of (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid?
The InChIKey is DBNRTXTYMRQQAW-SXQCNTSWSA-N. The full InChI is InChI=1S/C21H20N2O6/c22-14-15-8-10-16(11-9-15)23-21(27)29-19(6-3-7-20(25)26)17-4-1-2-5-18(17)28-13-12-24/h1-5,7-11,19,24H,6,12-13H2,(H,23,27)(H,25,26)/b7-3+/t19-/m1/s1.
What are the key properties of (E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid?
(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid has a molecular weight of 396.40 g/mol, XLogP of 3.25, 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-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid is sourced from PubChem (CID 23920884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).