[4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate

C31H35BrO5 — CID 19863158

IUPAC[4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(C)(Br)C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C31H35BrO5/c1-4-5-6-7-8-9-22-36-27-18-14-24(15-19-27)23-10-12-25(13-11-23)29(33)37-28-20-16-26(17-21-28)31(2,32)30(34)35-3/h10-21H,4-9,22H2,1-3H3
InChIKeyXVUDUFKKDGUGKT-UHFFFAOYSA-N
MW567.52 g/mol
LogP8.10
Rot. Bonds13

About [4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate

[4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 19863158) has the molecular formula C31H35BrO5 and a molecular weight of 567.52 g/mol. Its IUPAC name is [4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate
PubChem CID19863158
Molecular FormulaC31H35BrO5
Molecular Weight567.52 g/mol
Exact Mass566.17
IUPAC Name[4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(C)(Br)C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C31H35BrO5/c1-4-5-6-7-8-9-22-36-27-18-14-24(15-19-27)23-10-12-25(13-11-23)29(33)37-28-20-16-26(17-21-28)31(2,32)30(34)35-3/h10-21H,4-9,22H2,1-3H3
InChIKeyXVUDUFKKDGUGKT-UHFFFAOYSA-N
XLogP8.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
(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

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate?
The IUPAC name of [4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate (CID 19863158) is [4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(C)(Br)C(=O)OC)cc3)cc2)cc1.
What is the InChIKey of [4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate?
The InChIKey is XVUDUFKKDGUGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrO5/c1-4-5-6-7-8-9-22-36-27-18-14-24(15-19-27)23-10-12-25(13-11-23)29(33)37-28-20-16-26(17-21-28)31(2,32)30(34)35-3/h10-21H,4-9,22H2,1-3H3.
What are the key properties of [4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate?
[4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 567.52 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromo-1-methoxy-1-oxopropan-2-yl)phenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 19863158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).