2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

C21H23ClO4 — CID 2439835

IUPAC2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)CCC3)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H23ClO4/c1-13(2)12-25-20-18(22)10-16(11-19(20)24-3)21(23)26-17-8-7-14-5-4-6-15(14)9-17/h7-11,13H,4-6,12H2,1-3H3
InChIKeySCIKSJIEEHJQJB-UHFFFAOYSA-N
MW374.86 g/mol
LogP5.09
Rot. Bonds6

About 2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 2439835) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID2439835
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Name2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)CCC3)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H23ClO4/c1-13(2)12-25-20-18(22)10-16(11-19(20)24-3)21(23)26-17-8-7-14-5-4-6-15(14)9-17/h7-11,13H,4-6,12H2,1-3H3
InChIKeySCIKSJIEEHJQJB-UHFFFAOYSA-N
XLogP5.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.86
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 41278675
methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate
CID 83952664
(2-amino-2-oxo-1-phenylethyl) 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 18135379
3-chloro-5-methoxy-N-methyl-4-(2-methylpropoxy)-N-(2-methylpropyl)benzamide
CID 134058516
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55488391
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810879
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513388
1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
CID 8766275
2-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]acetate
CID 7994307
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401216
3-chloro-N'-(4-fluorobenzoyl)-5-methoxy-4-(2-methylpropoxy)benzohydrazide
CID 55333896

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (CID 2439835) is 2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)Oc2ccc3c(c2)CCC3)cc(Cl)c1OCC(C)C.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is SCIKSJIEEHJQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c1-13(2)12-25-20-18(22)10-16(11-19(20)24-3)21(23)26-17-8-7-14-5-4-6-15(14)9-17/h7-11,13H,4-6,12H2,1-3H3.
What are the key properties of 2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 374.86 g/mol, XLogP of 5.09, 6 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-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 2439835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).