(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid

C17H22BrNO4 — CID 120694246

IUPAC(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCCCOc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C17H22BrNO4/c1-2-3-6-15(17(21)22)19-16(20)7-4-5-12-23-14-10-8-13(18)9-11-14/h2-3,8-11,15H,4-7,12H2,1H3,(H,19,20)(H,21,22)/b3-2+
InChIKeyHBSLCHJXLWACOR-NSCUHMNNSA-N
MW384.27 g/mol
LogP3.53
Rot. Bonds10

About (E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid

(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid (PubChem CID 120694246) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is (E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid
PubChem CID120694246
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCCCOc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C17H22BrNO4/c1-2-3-6-15(17(21)22)19-16(20)7-4-5-12-23-14-10-8-13(18)9-11-14/h2-3,8-11,15H,4-7,12H2,1H3,(H,19,20)(H,21,22)/b3-2+
InChIKeyHBSLCHJXLWACOR-NSCUHMNNSA-N
XLogP3.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692951
(E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid
CID 120692650
(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
CID 120693576
2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid
CID 62697266
(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692919
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid
CID 119223471
(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61172016
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
CID 120692689
(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid
CID 120693475
(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid
CID 61153383

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid (CID 120694246) is (E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)CCCCOc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid?
The InChIKey is HBSLCHJXLWACOR-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-2-3-6-15(17(21)22)19-16(20)7-4-5-12-23-14-10-8-13(18)9-11-14/h2-3,8-11,15H,4-7,12H2,1H3,(H,19,20)(H,21,22)/b3-2+.
What are the key properties of (E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid?
(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid has a molecular weight of 384.27 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120694246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).