2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate

C33H39ClO5 — CID 70358635

IUPAC2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(Cl)c3C(=O)OCC(C)CC)cc2)cc1
InChIInChI=1S/C33H39ClO5/c1-4-6-7-8-9-10-22-37-28-20-18-26(19-21-28)25-14-16-27(17-15-25)32(35)39-30-13-11-12-29(34)31(30)33(36)38-23-24(3)5-2/h11-21,24H,4-10,22-23H2,1-3H3
InChIKeyVAZALOIPTWQAML-UHFFFAOYSA-N
MW551.12 g/mol
LogP9.17
Rot. Bonds15

About 2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate

2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate (PubChem CID 70358635) has the molecular formula C33H39ClO5 and a molecular weight of 551.12 g/mol. Its IUPAC name is 2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
PubChem CID70358635
Molecular FormulaC33H39ClO5
Molecular Weight551.12 g/mol
Exact Mass550.25
IUPAC Name2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(Cl)c3C(=O)OCC(C)CC)cc2)cc1
InChIInChI=1S/C33H39ClO5/c1-4-6-7-8-9-10-22-37-28-20-18-26(19-21-28)25-14-16-27(17-15-25)32(35)39-30-13-11-12-29(34)31(30)33(36)38-23-24(3)5-2/h11-21,24H,4-10,22-23H2,1-3H3
InChIKeyVAZALOIPTWQAML-UHFFFAOYSA-N
XLogP9.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.12
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
CID 14533565
2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
CID 14533563
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 19863196
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate
CID 70427307
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
CID 14533682
(2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate
CID 10368893

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of 2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate (CID 70358635) is 2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for 2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for 2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(Cl)c3C(=O)OCC(C)CC)cc2)cc1.
What is the InChIKey of 2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The InChIKey is VAZALOIPTWQAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClO5/c1-4-6-7-8-9-10-22-37-28-20-18-26(19-21-28)25-14-16-27(17-15-25)32(35)39-30-13-11-12-29(34)31(30)33(36)38-23-24(3)5-2/h11-21,24H,4-10,22-23H2,1-3H3.
What are the key properties of 2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate has a molecular weight of 551.12 g/mol, XLogP of 9.17, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 70358635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).