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

C18H16BrNO5 — CID 23948638

IUPAC(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid
SMILESO=C(O)/C=C/C[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1
InChIInChI=1S/C18H16BrNO5/c19-13-6-8-14(9-7-13)20-18(24)25-16(2-1-3-17(22)23)12-4-10-15(21)11-5-12/h1,3-11,16,21H,2H2,(H,20,24)(H,22,23)/b3-1+/t16-/m1/s1
InChIKeyPNTOATDQUZGVNG-BCMPFUBYSA-N
MW406.23 g/mol
LogP4.48
Rot. Bonds6

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

(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid (PubChem CID 23948638) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid
PubChem CID23948638
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Name(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid
SMILESO=C(O)/C=C/C[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1
InChIInChI=1S/C18H16BrNO5/c19-13-6-8-14(9-7-13)20-18(24)25-16(2-1-3-17(22)23)12-4-10-15(21)11-5-12/h1,3-11,16,21H,2H2,(H,20,24)(H,22,23)/b3-1+/t16-/m1/s1
InChIKeyPNTOATDQUZGVNG-BCMPFUBYSA-N
XLogP4.48
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 54.48
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,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23750076
(E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23749951
[(E,1S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23976709
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
CID 23836459
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957
[(1R)-4-hydroxy-1-(4-hydroxyphenyl)butyl] N-phenylcarbamate
CID 23836660
[(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23976548
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23892669
(E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23948333
[(2S)-butan-2-yl] N-(4-bromophenyl)carbamate
CID 124750280
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid?
The IUPAC name of (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid (CID 23948638) is (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid.
What is the SMILES notation for (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid?
The canonical SMILES for (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid is O=C(O)/C=C/C[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1.
What is the InChIKey of (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid?
The InChIKey is PNTOATDQUZGVNG-BCMPFUBYSA-N. The full InChI is InChI=1S/C18H16BrNO5/c19-13-6-8-14(9-7-13)20-18(24)25-16(2-1-3-17(22)23)12-4-10-15(21)11-5-12/h1,3-11,16,21H,2H2,(H,20,24)(H,22,23)/b3-1+/t16-/m1/s1.
What are the key properties of (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid?
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid has a molecular weight of 406.23 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid is sourced from PubChem (CID 23948638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).