(E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid

C20H20BrNO5 — CID 23836490

IUPAC(E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccccc1)c1cc(Br)ccc1O
InChIInChI=1S/C20H20BrNO5/c1-20(2,11-10-17(24)25)18(15-12-13(21)8-9-16(15)23)27-19(26)22-14-6-4-3-5-7-14/h3-12,18,23H,1-2H3,(H,22,26)(H,24,25)/b11-10+/t18-/m0/s1
InChIKeyBTCZJHOAJQEMPG-ZGKFYVQTSA-N
MW434.29 g/mol
LogP5.11
Rot. Bonds6

About (E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid

(E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid (PubChem CID 23836490) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is (E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
PubChem CID23836490
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name(E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccccc1)c1cc(Br)ccc1O
InChIInChI=1S/C20H20BrNO5/c1-20(2,11-10-17(24)25)18(15-12-13(21)8-9-16(15)23)27-19(26)22-14-6-4-3-5-7-14/h3-12,18,23H,1-2H3,(H,22,26)(H,24,25)/b11-10+/t18-/m0/s1
InChIKeyBTCZJHOAJQEMPG-ZGKFYVQTSA-N
XLogP5.11
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.11
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,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23920642
(E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23920696
(E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid
CID 23976430
(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid
CID 23749737
[(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23807803
(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23892469
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
[(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate
CID 23948476
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid
CID 23976502
(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23807866
(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778836
[(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23778792

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid?
The IUPAC name of (E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid (CID 23836490) is (E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid.
What is the SMILES notation for (E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid?
The canonical SMILES for (E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid is CC(C)(/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccccc1)c1cc(Br)ccc1O.
What is the InChIKey of (E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid?
The InChIKey is BTCZJHOAJQEMPG-ZGKFYVQTSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-20(2,11-10-17(24)25)18(15-12-13(21)8-9-16(15)23)27-19(26)22-14-6-4-3-5-7-14/h3-12,18,23H,1-2H3,(H,22,26)(H,24,25)/b11-10+/t18-/m0/s1.
What are the key properties of (E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid?
(E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid has a molecular weight of 434.29 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid is sourced from PubChem (CID 23836490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).