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

C21H19BrN2O5 — CID 23836459

IUPAC(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
SMILESN#Cc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C21H19BrN2O5/c22-15-8-11-18(25)17(12-15)19(4-2-1-3-5-20(26)27)29-21(28)24-16-9-6-14(13-23)7-10-16/h3,5-12,19,25H,1-2,4H2,(H,24,28)(H,26,27)/b5-3+/t19-/m0/s1
InChIKeyMZQKTCGDGCTEAT-JUGMSXHOSA-N
MW459.30 g/mol
LogP5.13
Rot. Bonds8

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

(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid (PubChem CID 23836459) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is (E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid.

Molecular Properties

Compound Name(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
PubChem CID23836459
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Name(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
SMILESN#Cc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C21H19BrN2O5/c22-15-8-11-18(25)17(12-15)19(4-2-1-3-5-20(26)27)29-21(28)24-16-9-6-14(13-23)7-10-16/h3,5-12,19,25H,1-2,4H2,(H,24,28)(H,26,27)/b5-3+/t19-/m0/s1
InChIKeyMZQKTCGDGCTEAT-JUGMSXHOSA-N
XLogP5.13
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(2-hydroxy-5-iodophenyl)hept-2-enoic acid
CID 23892608
[(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920637
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid
CID 23892565
[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23749590
[(E,1S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23836572
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920657
[(E,1R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920745
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778836
[(E,1R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23976548
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid
CID 23948638
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498

Frequently Asked Questions

What is the IUPAC name of (E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid?
The IUPAC name of (E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid (CID 23836459) is (E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid.
What is the SMILES notation for (E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid?
The canonical SMILES for (E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid is N#Cc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)O)c2cc(Br)ccc2O)cc1.
What is the InChIKey of (E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid?
The InChIKey is MZQKTCGDGCTEAT-JUGMSXHOSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c22-15-8-11-18(25)17(12-15)19(4-2-1-3-5-20(26)27)29-21(28)24-16-9-6-14(13-23)7-10-16/h3,5-12,19,25H,1-2,4H2,(H,24,28)(H,26,27)/b5-3+/t19-/m0/s1.
What are the key properties of (E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid?
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid has a molecular weight of 459.30 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid is sourced from PubChem (CID 23836459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).