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

C20H20BrNO6 — CID 23750076

IUPAC(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
SMILESO=C(O)/C=C/C[C@@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C20H20BrNO6/c21-15-7-9-16(10-8-15)22-20(26)28-18(5-2-6-19(24)25)14-3-1-4-17(13-14)27-12-11-23/h1-4,6-10,13,18,23H,5,11-12H2,(H,22,26)(H,24,25)/b6-2+/t18-/m1/s1
InChIKeyKLZXUGOFGSSNTO-OBNPVOHOSA-N
MW450.29 g/mol
LogP4.14
Rot. Bonds9

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

(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid (PubChem CID 23750076) has the molecular formula C20H20BrNO6 and a molecular weight of 450.29 g/mol. Its IUPAC name is (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
PubChem CID23750076
Molecular FormulaC20H20BrNO6
Molecular Weight450.29 g/mol
Exact Mass449.05
IUPAC Name(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
SMILESO=C(O)/C=C/C[C@@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C20H20BrNO6/c21-15-7-9-16(10-8-15)22-20(26)28-18(5-2-6-19(24)25)14-3-1-4-17(13-14)27-12-11-23/h1-4,6-10,13,18,23H,5,11-12H2,(H,22,26)(H,24,25)/b6-2+/t18-/m1/s1
InChIKeyKLZXUGOFGSSNTO-OBNPVOHOSA-N
XLogP4.14
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23892902
[(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23808165
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid
CID 23948638
[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23892870
[(E,1S)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23976867
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
[(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920953
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
[(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23779131
[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23808125
(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-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid?
The IUPAC name of (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid (CID 23750076) is (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid.
What is the SMILES notation for (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid?
The canonical SMILES for (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid is O=C(O)/C=C/C[C@@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1.
What is the InChIKey of (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid?
The InChIKey is KLZXUGOFGSSNTO-OBNPVOHOSA-N. The full InChI is InChI=1S/C20H20BrNO6/c21-15-7-9-16(10-8-15)22-20(26)28-18(5-2-6-19(24)25)14-3-1-4-17(13-14)27-12-11-23/h1-4,6-10,13,18,23H,5,11-12H2,(H,22,26)(H,24,25)/b6-2+/t18-/m1/s1.
What are the key properties of (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid?
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid has a molecular weight of 450.29 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid is sourced from PubChem (CID 23750076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).