(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid

C26H23Br2NO6 — CID 23976575

IUPAC(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
SMILESO=C(O)/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C26H23Br2NO6/c27-17-10-13-19(14-11-17)29-26(33)35-25(21-16-18(28)12-15-22(21)30)23(8-4-5-9-24(31)32)34-20-6-2-1-3-7-20/h1-3,5-7,9-16,23,25,30H,4,8H2,(H,29,33)(H,31,32)/b9-5+/t23-,25-/m0/s1
InChIKeyQDADJKIZPVIYDW-AYSVDFJMSA-N
MW605.28 g/mol
LogP7.08
Rot. Bonds10

About (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid

(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid (PubChem CID 23976575) has the molecular formula C26H23Br2NO6 and a molecular weight of 605.28 g/mol. Its IUPAC name is (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
PubChem CID23976575
Molecular FormulaC26H23Br2NO6
Molecular Weight605.28 g/mol
Exact Mass602.99
IUPAC Name(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
SMILESO=C(O)/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C26H23Br2NO6/c27-17-10-13-19(14-11-17)29-26(33)35-25(21-16-18(28)12-15-22(21)30)23(8-4-5-9-24(31)32)34-20-6-2-1-3-7-20/h1-3,5-7,9-16,23,25,30H,4,8H2,(H,29,33)(H,31,32)/b9-5+/t23-,25-/m0/s1
InChIKeyQDADJKIZPVIYDW-AYSVDFJMSA-N
XLogP7.08
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.28
LogP ≤ 57.08
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,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23948357
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid
CID 23892565
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate
CID 23976640
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498
[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
CID 23778853
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957
(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778836
[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate
CID 23778689
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23920428
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920657
[(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23807844
(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid
CID 23749737

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid?
The IUPAC name of (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid (CID 23976575) is (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid.
What is the SMILES notation for (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid?
The canonical SMILES for (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid is O=C(O)/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1cc(Br)ccc1O.
What is the InChIKey of (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid?
The InChIKey is QDADJKIZPVIYDW-AYSVDFJMSA-N. The full InChI is InChI=1S/C26H23Br2NO6/c27-17-10-13-19(14-11-17)29-26(33)35-25(21-16-18(28)12-15-22(21)30)23(8-4-5-9-24(31)32)34-20-6-2-1-3-7-20/h1-3,5-7,9-16,23,25,30H,4,8H2,(H,29,33)(H,31,32)/b9-5+/t23-,25-/m0/s1.
What are the key properties of (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid?
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid has a molecular weight of 605.28 g/mol, XLogP of 7.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid is sourced from PubChem (CID 23976575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).