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

C22H21BrN2O6 — CID 23892565

IUPAC(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid
SMILESCO[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C22H21BrN2O6/c1-30-19(4-2-3-5-20(27)28)21(17-12-15(23)8-11-18(17)26)31-22(29)25-16-9-6-14(13-24)7-10-16/h3,5-12,19,21,26H,2,4H2,1H3,(H,25,29)(H,27,28)/b5-3+/t19-,21-/m0/s1
InChIKeyDTRKSBHUNBMENT-UEDNFGOZSA-N
MW489.32 g/mol
LogP4.75
Rot. Bonds9

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

(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid (PubChem CID 23892565) has the molecular formula C22H21BrN2O6 and a molecular weight of 489.32 g/mol. Its IUPAC name is (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid
PubChem CID23892565
Molecular FormulaC22H21BrN2O6
Molecular Weight489.32 g/mol
Exact Mass488.06
IUPAC Name(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid
SMILESCO[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C22H21BrN2O6/c1-30-19(4-2-3-5-20(27)28)21(17-12-15(23)8-11-18(17)26)31-22(29)25-16-9-6-14(13-24)7-10-16/h3,5-12,19,21,26H,2,4H2,1H3,(H,25,29)(H,27,28)/b5-3+/t19-,21-/m0/s1
InChIKeyDTRKSBHUNBMENT-UEDNFGOZSA-N
XLogP4.75
TPSA128.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920657
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
CID 23836459
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498
(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778836
(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid
CID 23749737
[(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23807844
(E,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(2-hydroxy-5-iodophenyl)hept-2-enoic acid
CID 23892608
[(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23778666
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23892902
(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23892358
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid?
The IUPAC name of (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid (CID 23892565) is (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid.
What is the SMILES notation for (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid?
The canonical SMILES for (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid is CO[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(Br)ccc1O.
What is the InChIKey of (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid?
The InChIKey is DTRKSBHUNBMENT-UEDNFGOZSA-N. The full InChI is InChI=1S/C22H21BrN2O6/c1-30-19(4-2-3-5-20(27)28)21(17-12-15(23)8-11-18(17)26)31-22(29)25-16-9-6-14(13-24)7-10-16/h3,5-12,19,21,26H,2,4H2,1H3,(H,25,29)(H,27,28)/b5-3+/t19-,21-/m0/s1.
What are the key properties of (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid?
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid has a molecular weight of 489.32 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid is sourced from PubChem (CID 23892565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).