2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate

C37H55ClO5 — CID 14533565

IUPAC2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)CC)c(Cl)c2)cc1
InChIInChI=1S/C37H55ClO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-41-32-23-21-31(22-24-32)36(39)43-33-25-26-34(35(38)28-33)37(40)42-29-30(3)5-2/h21-26,28,30H,4-20,27,29H2,1-3H3
InChIKeyBWYCFSAPIJGGJB-UHFFFAOYSA-N
MW615.30 g/mol
LogP11.40
Rot. Bonds24

About 2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate

2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate (PubChem CID 14533565) has the molecular formula C37H55ClO5 and a molecular weight of 615.30 g/mol. Its IUPAC name is 2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Name2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
PubChem CID14533565
Molecular FormulaC37H55ClO5
Molecular Weight615.30 g/mol
Exact Mass614.37
IUPAC Name2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)CC)c(Cl)c2)cc1
InChIInChI=1S/C37H55ClO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-41-32-23-21-31(22-24-32)36(39)43-33-25-26-34(35(38)28-33)37(40)42-29-30(3)5-2/h21-26,28,30H,4-20,27,29H2,1-3H3
InChIKeyBWYCFSAPIJGGJB-UHFFFAOYSA-N
XLogP11.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.30
LogP ≤ 511.40
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'}

Analyze 2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
CID 14533563
[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
CID 14533682
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate
CID 14204860
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate
CID 19419395
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
[(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-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 70358635

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate?
The IUPAC name of 2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate (CID 14533565) is 2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate.
What is the SMILES notation for 2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate?
The canonical SMILES for 2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)CC)c(Cl)c2)cc1.
What is the InChIKey of 2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate?
The InChIKey is BWYCFSAPIJGGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55ClO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-41-32-23-21-31(22-24-32)36(39)43-33-25-26-34(35(38)28-33)37(40)42-29-30(3)5-2/h21-26,28,30H,4-20,27,29H2,1-3H3.
What are the key properties of 2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate?
2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate has a molecular weight of 615.30 g/mol, XLogP of 11.40, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate is sourced from PubChem (CID 14533565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).