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

C28H33ClO4 — CID 70560451

IUPAC2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(C(=O)OC3Cc4ccccc4C3)c(Cl)c2)CC1
InChIInChI=1S/C28H33ClO4/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/h5-6,8-9,14-15,18-20,24H,2-4,7,10-13,16-17H2,1H3
InChIKeyPPAZDSRIYDROSZ-UHFFFAOYSA-N
MW469.02 g/mol
LogP6.96
Rot. Bonds8

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

2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate (PubChem CID 70560451) has the molecular formula C28H33ClO4 and a molecular weight of 469.02 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate
PubChem CID70560451
Molecular FormulaC28H33ClO4
Molecular Weight469.02 g/mol
Exact Mass468.21
IUPAC Name2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(C(=O)OC3Cc4ccccc4C3)c(Cl)c2)CC1
InChIInChI=1S/C28H33ClO4/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/h5-6,8-9,14-15,18-20,24H,2-4,7,10-13,16-17H2,1H3
InChIKeyPPAZDSRIYDROSZ-UHFFFAOYSA-N
XLogP6.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.02
LogP ≤ 56.96
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'}

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Related Compounds

(4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate
CID 59297245
2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 70559463
pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376059
(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
CID 70559218
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate
CID 54452770
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866699
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate
CID 3093777

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate?
The IUPAC name of 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate (CID 70560451) is 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate.
What is the SMILES notation for 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate?
The canonical SMILES for 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)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-pentylcyclohexanecarbonyl)oxybenzoate?
The InChIKey is PPAZDSRIYDROSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClO4/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/h5-6,8-9,14-15,18-20,24H,2-4,7,10-13,16-17H2,1H3.
What are the key properties of 2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate?
2,3-dihydro-1H-inden-2-yl 2-chloro-4-(4-pentylcyclohexanecarbonyl)oxybenzoate has a molecular weight of 469.02 g/mol, XLogP of 6.96, 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-pentylcyclohexanecarbonyl)oxybenzoate is sourced from PubChem (CID 70560451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).