[4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate

C21H23BrO4 — CID 102094315

IUPAC[4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(OC[C@@H](C)CC)cc2)cc1Br
InChIInChI=1S/C21H23BrO4/c1-4-12-24-20-11-6-16(13-19(20)22)21(23)26-18-9-7-17(8-10-18)25-14-15(3)5-2/h4,6-11,13,15H,1,5,12,14H2,2-3H3/t15-/m0/s1
InChIKeyULUDCYJPVQAKBZ-HNNXBMFYSA-N
MW419.32 g/mol
LogP5.66
Rot. Bonds9

About [4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate

[4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate (PubChem CID 102094315) has the molecular formula C21H23BrO4 and a molecular weight of 419.32 g/mol. Its IUPAC name is [4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate
PubChem CID102094315
Molecular FormulaC21H23BrO4
Molecular Weight419.32 g/mol
Exact Mass418.08
IUPAC Name[4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(OC[C@@H](C)CC)cc2)cc1Br
InChIInChI=1S/C21H23BrO4/c1-4-12-24-20-11-6-16(13-19(20)22)21(23)26-18-9-7-17(8-10-18)25-14-15(3)5-2/h4,6-11,13,15H,1,5,12,14H2,2-3H3/t15-/m0/s1
InChIKeyULUDCYJPVQAKBZ-HNNXBMFYSA-N
XLogP5.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate
CID 102094324
[4-(2-methylbutoxy)phenyl] 3-chloro-4-(4-undec-10-enoxybenzoyl)oxybenzoate
CID 67732326
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012747
3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17067240
(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 17086619
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate?
The IUPAC name of [4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate (CID 102094315) is [4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate.
What is the SMILES notation for [4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate?
The canonical SMILES for [4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)Oc2ccc(OC[C@@H](C)CC)cc2)cc1Br.
What is the InChIKey of [4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate?
The InChIKey is ULUDCYJPVQAKBZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23BrO4/c1-4-12-24-20-11-6-16(13-19(20)22)21(23)26-18-9-7-17(8-10-18)25-14-15(3)5-2/h4,6-11,13,15H,1,5,12,14H2,2-3H3/t15-/m0/s1.
What are the key properties of [4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate?
[4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate has a molecular weight of 419.32 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate is sourced from PubChem (CID 102094315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).