(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid

C19H16Br3NO5 — CID 23976502

IUPAC(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid
SMILESC[C@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C19H16Br3NO5/c1-10(2-7-16(24)25)18(14-8-12(21)9-15(22)17(14)26)28-19(27)23-13-5-3-11(20)4-6-13/h2-10,18,26H,1H3,(H,23,27)(H,24,25)/b7-2+/t10-,18-/m1/s1
InChIKeyITNIUKNMDQWLCF-BVJXXULBSA-N
MW578.05 g/mol
LogP6.25
Rot. Bonds6

About (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid

(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid (PubChem CID 23976502) has the molecular formula C19H16Br3NO5 and a molecular weight of 578.05 g/mol. Its IUPAC name is (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid
PubChem CID23976502
Molecular FormulaC19H16Br3NO5
Molecular Weight578.05 g/mol
Exact Mass574.86
IUPAC Name(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid
SMILESC[C@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C19H16Br3NO5/c1-10(2-7-16(24)25)18(14-8-12(21)9-15(22)17(14)26)28-19(27)23-13-5-3-11(20)4-6-13/h2-10,18,26H,1H3,(H,23,27)(H,24,25)/b7-2+/t10-,18-/m1/s1
InChIKeyITNIUKNMDQWLCF-BVJXXULBSA-N
XLogP6.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.05
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23892469
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid
CID 23836427
[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23836437
(E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23807760
(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778743
[(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23836414
[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23778737
(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid
CID 23749737
[(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate
CID 23892480
[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23778770
[(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,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid
CID 23976516

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid?
The IUPAC name of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid (CID 23976502) is (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid.
What is the SMILES notation for (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid?
The canonical SMILES for (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid is C[C@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid?
The InChIKey is ITNIUKNMDQWLCF-BVJXXULBSA-N. The full InChI is InChI=1S/C19H16Br3NO5/c1-10(2-7-16(24)25)18(14-8-12(21)9-15(22)17(14)26)28-19(27)23-13-5-3-11(20)4-6-13/h2-10,18,26H,1H3,(H,23,27)(H,24,25)/b7-2+/t10-,18-/m1/s1.
What are the key properties of (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid?
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid has a molecular weight of 578.05 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 23976502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).