[(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate

C30H28BrN3O4 — CID 23864607

IUPAC[(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
SMILESNc1ccccc1NC(=O)/C=C/CCC[C@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C30H28BrN3O4/c31-20-14-16-21(17-15-20)33-30(37)38-28(24-18-19-27(35)23-9-5-4-8-22(23)24)12-2-1-3-13-29(36)34-26-11-7-6-10-25(26)32/h3-11,13-19,28,35H,1-2,12,32H2,(H,33,37)(H,34,36)/b13-3+/t28-/m0/s1
InChIKeyAENBKEFMSGFICG-SCVCEMNSSA-N
MW574.48 g/mol
LogP7.55
Rot. Bonds9

About [(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate

[(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23864607) has the molecular formula C30H28BrN3O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is [(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
PubChem CID23864607
Molecular FormulaC30H28BrN3O4
Molecular Weight574.48 g/mol
Exact Mass573.13
IUPAC Name[(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
SMILESNc1ccccc1NC(=O)/C=C/CCC[C@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C30H28BrN3O4/c31-20-14-16-21(17-15-20)33-30(37)38-28(24-18-19-27(35)23-9-5-4-8-22(23)24)12-2-1-3-13-29(36)34-26-11-7-6-10-25(26)32/h3-11,13-19,28,35H,1-2,12,32H2,(H,33,37)(H,34,36)/b13-3+/t28-/m0/s1
InChIKeyAENBKEFMSGFICG-SCVCEMNSSA-N
XLogP7.55
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920637
[(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23807774
[(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807856
[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23749590
[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23920490
[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23749818
[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892441
[(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23807803
[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23976415
[(E,1R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920745
[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23976552
[(E,1R,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778830

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate (CID 23864607) is [(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate is Nc1ccccc1NC(=O)/C=C/CCC[C@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c2ccccc12.
What is the InChIKey of [(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
The InChIKey is AENBKEFMSGFICG-SCVCEMNSSA-N. The full InChI is InChI=1S/C30H28BrN3O4/c31-20-14-16-21(17-15-20)33-30(37)38-28(24-18-19-27(35)23-9-5-4-8-22(23)24)12-2-1-3-13-29(36)34-26-11-7-6-10-25(26)32/h3-11,13-19,28,35H,1-2,12,32H2,(H,33,37)(H,34,36)/b13-3+/t28-/m0/s1.
What are the key properties of [(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?
[(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 574.48 g/mol, XLogP of 7.55, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23864607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).