(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid

C19H17Br2NO6 — CID 23749737

IUPAC(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid
SMILESCO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C19H17Br2NO6/c1-27-16(8-9-17(24)25)18(14-10-12(21)4-7-15(14)23)28-19(26)22-13-5-2-11(20)3-6-13/h2-10,16,18,23H,1H3,(H,22,26)(H,24,25)/b9-8+/t16-,18-/m1/s1
InChIKeyRIUQOZNGXMJUFK-IRZMVBRHSA-N
MW515.15 g/mol
LogP4.86
Rot. Bonds7

About (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid

(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid (PubChem CID 23749737) has the molecular formula C19H17Br2NO6 and a molecular weight of 515.15 g/mol. Its IUPAC name is (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid
PubChem CID23749737
Molecular FormulaC19H17Br2NO6
Molecular Weight515.15 g/mol
Exact Mass512.94
IUPAC Name(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid
SMILESCO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C19H17Br2NO6/c1-27-16(8-9-17(24)25)18(14-10-12(21)4-7-15(14)23)28-19(26)22-13-5-2-11(20)3-6-13/h2-10,16,18,23H,1H3,(H,22,26)(H,24,25)/b9-8+/t16-,18-/m1/s1
InChIKeyRIUQOZNGXMJUFK-IRZMVBRHSA-N
XLogP4.86
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.15
LogP ≤ 54.86
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,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23749951
(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-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23807760
[(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23778839
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid
CID 23836427
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid
CID 23892565
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23892669
(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778836
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid
CID 23976502
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807881
[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23920490

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid?
The IUPAC name of (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid (CID 23749737) is (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid.
What is the SMILES notation for (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid?
The canonical SMILES for (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid is CO[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)ccc1O.
What is the InChIKey of (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid?
The InChIKey is RIUQOZNGXMJUFK-IRZMVBRHSA-N. The full InChI is InChI=1S/C19H17Br2NO6/c1-27-16(8-9-17(24)25)18(14-10-12(21)4-7-15(14)23)28-19(26)22-13-5-2-11(20)3-6-13/h2-10,16,18,23H,1H3,(H,22,26)(H,24,25)/b9-8+/t16-,18-/m1/s1.
What are the key properties of (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid?
(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid has a molecular weight of 515.15 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid is sourced from PubChem (CID 23749737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).