[(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate

C30H26BrN3O5 — CID 23864964

IUPAC[(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate
SMILESNc1ccccc1NC(=O)/C=C/[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1
InChIInChI=1S/C30H26BrN3O5/c31-21-12-14-22(15-13-21)33-30(37)39-29(20-10-16-23(35)17-11-20)27(38-24-6-2-1-3-7-24)18-19-28(36)34-26-9-5-4-8-25(26)32/h1-19,27,29,35H,32H2,(H,33,37)(H,34,36)/b19-18+/t27-,29-/m0/s1
InChIKeyJQMMGXZYNMUYQO-UKYPGYCISA-N
MW588.46 g/mol
LogP6.67
Rot. Bonds9

About [(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate

[(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23864964) has the molecular formula C30H26BrN3O5 and a molecular weight of 588.46 g/mol. Its IUPAC name is [(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate
PubChem CID23864964
Molecular FormulaC30H26BrN3O5
Molecular Weight588.46 g/mol
Exact Mass587.11
IUPAC Name[(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate
SMILESNc1ccccc1NC(=O)/C=C/[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1
InChIInChI=1S/C30H26BrN3O5/c31-21-12-14-22(15-13-21)33-30(37)39-29(20-10-16-23(35)17-11-20)27(38-24-6-2-1-3-7-24)18-19-28(36)34-26-9-5-4-8-25(26)32/h1-19,27,29,35H,32H2,(H,33,37)(H,34,36)/b19-18+/t27-,29-/m0/s1
InChIKeyJQMMGXZYNMUYQO-UKYPGYCISA-N
XLogP6.67
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23920822
[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23808001
[(E,1R,2R)-5-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778621
[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23920490
(E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid
CID 23836685
[(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23948374
(E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23749951
[(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23779131
[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892424
[(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948709
[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23836437
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate (CID 23864964) is [(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate is Nc1ccccc1NC(=O)/C=C/[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1.
What is the InChIKey of [(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate?
The InChIKey is JQMMGXZYNMUYQO-UKYPGYCISA-N. The full InChI is InChI=1S/C30H26BrN3O5/c31-21-12-14-22(15-13-21)33-30(37)39-29(20-10-16-23(35)17-11-20)27(38-24-6-2-1-3-7-24)18-19-28(36)34-26-9-5-4-8-25(26)32/h1-19,27,29,35H,32H2,(H,33,37)(H,34,36)/b19-18+/t27-,29-/m0/s1.
What are the key properties of [(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate?
[(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 588.46 g/mol, XLogP of 6.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23864964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).