(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid

C20H19BrFNO6 — CID 23892669

IUPAC(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
SMILESCCO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c(F)c1
InChIInChI=1S/C20H19BrFNO6/c1-2-28-17(9-10-18(25)26)19(12-3-8-16(24)15(22)11-12)29-20(27)23-14-6-4-13(21)5-7-14/h3-11,17,19,24H,2H2,1H3,(H,23,27)(H,25,26)/b10-9+/t17-,19-/m1/s1
InChIKeyJFXDNBMRTYTESC-BBSZANLASA-N
MW468.28 g/mol
LogP4.63
Rot. Bonds8

About (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid

(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid (PubChem CID 23892669) has the molecular formula C20H19BrFNO6 and a molecular weight of 468.28 g/mol. Its IUPAC name is (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
PubChem CID23892669
Molecular FormulaC20H19BrFNO6
Molecular Weight468.28 g/mol
Exact Mass467.04
IUPAC Name(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
SMILESCCO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c(F)c1
InChIInChI=1S/C20H19BrFNO6/c1-2-28-17(9-10-18(25)26)19(12-3-8-16(24)15(22)11-12)29-20(27)23-14-6-4-13(21)5-7-14/h3-11,17,19,24H,2H2,1H3,(H,23,27)(H,25,26)/b10-9+/t17-,19-/m1/s1
InChIKeyJFXDNBMRTYTESC-BBSZANLASA-N
XLogP4.63
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.28
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23864864
(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-(2-hydroxy-5-iodophenyl)pent-2-enoic acid
CID 23948500
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid
CID 23836427
(E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23749951
(E,4R,5R)-5-(3-fluoro-4-hydroxyphenyl)-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23836618
(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid
CID 23749737
[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylphenyl)carbamate
CID 23749897
[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
[(E,1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23864857
[(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23948374
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid?
The IUPAC name of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid (CID 23892669) is (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid.
What is the SMILES notation for (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid?
The canonical SMILES for (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid is CCO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c(F)c1.
What is the InChIKey of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid?
The InChIKey is JFXDNBMRTYTESC-BBSZANLASA-N. The full InChI is InChI=1S/C20H19BrFNO6/c1-2-28-17(9-10-18(25)26)19(12-3-8-16(24)15(22)11-12)29-20(27)23-14-6-4-13(21)5-7-14/h3-11,17,19,24H,2H2,1H3,(H,23,27)(H,25,26)/b10-9+/t17-,19-/m1/s1.
What are the key properties of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid?
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid has a molecular weight of 468.28 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid is sourced from PubChem (CID 23892669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).