2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate

C28H27ClO4 — CID 70559463

IUPAC2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C(=O)OC3Cc4ccccc4C3)c(Cl)c2)cc1
InChIInChI=1S/C28H27ClO4/c1-2-3-4-7-19-10-12-20(13-11-19)27(30)32-23-14-15-25(26(29)18-23)28(31)33-24-16-21-8-5-6-9-22(21)17-24/h5-6,8-15,18,24H,2-4,7,16-17H2,1H3
InChIKeyJBFSYHOWXIVPND-UHFFFAOYSA-N
MW462.97 g/mol
LogP6.62
Rot. Bonds8

About 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate

2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate (PubChem CID 70559463) has the molecular formula C28H27ClO4 and a molecular weight of 462.97 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
PubChem CID70559463
Molecular FormulaC28H27ClO4
Molecular Weight462.97 g/mol
Exact Mass462.16
IUPAC Name2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C(=O)OC3Cc4ccccc4C3)c(Cl)c2)cc1
InChIInChI=1S/C28H27ClO4/c1-2-3-4-7-19-10-12-20(13-11-19)27(30)32-23-14-15-25(26(29)18-23)28(31)33-24-16-21-8-5-6-9-22(21)17-24/h5-6,8-15,18,24H,2-4,7,16-17H2,1H3
InChIKeyJBFSYHOWXIVPND-UHFFFAOYSA-N
XLogP6.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.97
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)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

(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
[4-(4-butylphenoxy)carbonyl-3-chlorophenyl] 6-hexylnaphthalene-2-carboxylate
CID 171976385
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
CID 21285333
2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 70560451
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
[4-(1,1-dicyanoprop-1-en-2-yl)phenyl] 2-chloro-4-[4-(4-heptylphenyl)benzoyl]oxybenzoate
CID 88641237
(4-pentylphenyl) 2-chloro-4-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]benzoyl]oxybenzoate
CID 59428917
phenyl 4-octadecylbenzoate
CID 23321542
(4-decylphenyl) 2-chloro-4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]undecoxy]benzoyl]oxybenzoate
CID 59428922
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
CID 100960860

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate?
The IUPAC name of 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate (CID 70559463) is 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate.
What is the SMILES notation for 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate?
The canonical SMILES for 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate is CCCCCc1ccc(C(=O)Oc2ccc(C(=O)OC3Cc4ccccc4C3)c(Cl)c2)cc1.
What is the InChIKey of 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate?
The InChIKey is JBFSYHOWXIVPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClO4/c1-2-3-4-7-19-10-12-20(13-11-19)27(30)32-23-14-15-25(26(29)18-23)28(31)33-24-16-21-8-5-6-9-22(21)17-24/h5-6,8-15,18,24H,2-4,7,16-17H2,1H3.
What are the key properties of 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate?
2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate has a molecular weight of 462.97 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate is sourced from PubChem (CID 70559463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).