[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate

C31H35BrO6 — CID 101107344

IUPAC[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate
SMILESCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(Br)c(OCCCCC)c3)cc2)cc1
InChIInChI=1S/C31H35BrO6/c1-3-5-7-9-20-35-25-15-17-27(18-16-25)37-30(33)23-10-13-26(14-11-23)38-31(34)24-12-19-28(32)29(22-24)36-21-8-6-4-2/h10-19,22H,3-9,20-21H2,1-2H3
InChIKeySAQWMNYJAOFYIK-UHFFFAOYSA-N
MW583.52 g/mol
LogP8.42
Rot. Bonds15

About [4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate

[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate (PubChem CID 101107344) has the molecular formula C31H35BrO6 and a molecular weight of 583.52 g/mol. Its IUPAC name is [4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate.

Molecular Properties

Compound Name[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate
PubChem CID101107344
Molecular FormulaC31H35BrO6
Molecular Weight583.52 g/mol
Exact Mass582.16
IUPAC Name[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate
SMILESCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(Br)c(OCCCCC)c3)cc2)cc1
InChIInChI=1S/C31H35BrO6/c1-3-5-7-9-20-35-25-15-17-27(18-16-25)37-30(33)23-10-13-26(14-11-23)38-31(34)24-12-19-28(32)29(22-24)36-21-8-6-4-2/h10-19,22H,3-9,20-21H2,1-2H3
InChIKeySAQWMNYJAOFYIK-UHFFFAOYSA-N
XLogP8.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
CID 101117995
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate?
The IUPAC name of [4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate (CID 101107344) is [4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate.
What is the SMILES notation for [4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate?
The canonical SMILES for [4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate is CCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(Br)c(OCCCCC)c3)cc2)cc1.
What is the InChIKey of [4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate?
The InChIKey is SAQWMNYJAOFYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrO6/c1-3-5-7-9-20-35-25-15-17-27(18-16-25)37-30(33)23-10-13-26(14-11-23)38-31(34)24-12-19-28(32)29(22-24)36-21-8-6-4-2/h10-19,22H,3-9,20-21H2,1-2H3.
What are the key properties of [4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate?
[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate has a molecular weight of 583.52 g/mol, XLogP of 8.42, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate is sourced from PubChem (CID 101107344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).