(E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid

C21H20FNO8 — CID 23864864

IUPAC(E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
SMILESCCO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)c(F)c1
InChIInChI=1S/C21H20FNO8/c1-2-28-17(7-8-19(25)26)20(12-3-5-15(24)14(22)9-12)31-21(27)23-13-4-6-16-18(10-13)30-11-29-16/h3-10,17,20,24H,2,11H2,1H3,(H,23,27)(H,25,26)/b8-7+/t17-,20-/m1/s1
InChIKeyGQMCXOPYPVBJMO-JCTQASJRSA-N
MW433.39 g/mol
LogP3.60
Rot. Bonds8

About (E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid

(E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid (PubChem CID 23864864) has the molecular formula C21H20FNO8 and a molecular weight of 433.39 g/mol. Its IUPAC name is (E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
PubChem CID23864864
Molecular FormulaC21H20FNO8
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name(E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
SMILESCCO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)c(F)c1
InChIInChI=1S/C21H20FNO8/c1-2-28-17(7-8-19(25)26)20(12-3-5-15(24)14(22)9-12)31-21(27)23-13-4-6-16-18(10-13)30-11-29-16/h3-10,17,20,24H,2,11H2,1H3,(H,23,27)(H,25,26)/b8-7+/t17-,20-/m1/s1
InChIKeyGQMCXOPYPVBJMO-JCTQASJRSA-N
XLogP3.60
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23807971
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23892669
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23807625
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23864948
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid
CID 23807657
(E,4R,5R)-5-(3-fluoro-4-hydroxyphenyl)-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23836618
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid
CID 23948500
[(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,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid
CID 23948300
[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892351
[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate
CID 23749897
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid
CID 23836427

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid?
The IUPAC name of (E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid (CID 23864864) is (E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid.
What is the SMILES notation for (E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid?
The canonical SMILES for (E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid is CCO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)c(F)c1.
What is the InChIKey of (E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid?
The InChIKey is GQMCXOPYPVBJMO-JCTQASJRSA-N. The full InChI is InChI=1S/C21H20FNO8/c1-2-28-17(7-8-19(25)26)20(12-3-5-15(24)14(22)9-12)31-21(27)23-13-4-6-16-18(10-13)30-11-29-16/h3-10,17,20,24H,2,11H2,1H3,(H,23,27)(H,25,26)/b8-7+/t17-,20-/m1/s1.
What are the key properties of (E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid?
(E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid has a molecular weight of 433.39 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid is sourced from PubChem (CID 23864864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).