[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate

C17H23Br2NO3 — CID 15428588

IUPAC[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate
SMILESO=C(CCCCBr)Nc1ccc(COC(=O)CCCCBr)cc1
InChIInChI=1S/C17H23Br2NO3/c18-11-3-1-5-16(21)20-15-9-7-14(8-10-15)13-23-17(22)6-2-4-12-19/h7-10H,1-6,11-13H2,(H,20,21)
InChIKeyMCVQERFJDPYKHE-UHFFFAOYSA-N
MW449.18 g/mol
LogP4.80
Rot. Bonds11

About [4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate

[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate (PubChem CID 15428588) has the molecular formula C17H23Br2NO3 and a molecular weight of 449.18 g/mol. Its IUPAC name is [4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate.

Molecular Properties

Compound Name[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate
PubChem CID15428588
Molecular FormulaC17H23Br2NO3
Molecular Weight449.18 g/mol
Exact Mass447.00
IUPAC Name[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate
SMILESO=C(CCCCBr)Nc1ccc(COC(=O)CCCCBr)cc1
InChIInChI=1S/C17H23Br2NO3/c18-11-3-1-5-16(21)20-15-9-7-14(8-10-15)13-23-17(22)6-2-4-12-19/h7-10H,1-6,11-13H2,(H,20,21)
InChIKeyMCVQERFJDPYKHE-UHFFFAOYSA-N
XLogP4.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.18
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate
CID 163974356
5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide
CID 107908863
[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate
CID 167147307
11-bromo-N-(4-methoxyphenyl)undecanamide
CID 51058288
7-bromo-N-phenylheptanamide
CID 11266084
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1297481
5-bromo-N-(4-methylsulfanylphenyl)pentanamide
CID 107907215
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
benzyl 8-bromooctanoate;phenylmethanol
CID 160534596
5-bromo-N-[4-(diethylamino)phenyl]pentanamide
CID 107907428
3-bromo-N-[4-[[4-(3-bromopropanoylamino)phenyl]methyl]phenyl]propanamide
CID 139955588

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate?
The IUPAC name of [4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate (CID 15428588) is [4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate.
What is the SMILES notation for [4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate?
The canonical SMILES for [4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate is O=C(CCCCBr)Nc1ccc(COC(=O)CCCCBr)cc1.
What is the InChIKey of [4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate?
The InChIKey is MCVQERFJDPYKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br2NO3/c18-11-3-1-5-16(21)20-15-9-7-14(8-10-15)13-23-17(22)6-2-4-12-19/h7-10H,1-6,11-13H2,(H,20,21).
What are the key properties of [4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate?
[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate has a molecular weight of 449.18 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate is sourced from PubChem (CID 15428588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).