2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate

C21H24O2 — CID 130395698

IUPAC2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate
SMILESCc1cc(C(=O)Oc2cccc3c2CCC3)ccc1C(C)(C)C
InChIInChI=1S/C21H24O2/c1-14-13-16(11-12-18(14)21(2,3)4)20(22)23-19-10-6-8-15-7-5-9-17(15)19/h6,8,10-13H,5,7,9H2,1-4H3
InChIKeyIBGPFFMDPOLLMD-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.00
Rot. Bonds2

About 2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate

2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate (PubChem CID 130395698) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate
PubChem CID130395698
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate
SMILESCc1cc(C(=O)Oc2cccc3c2CCC3)ccc1C(C)(C)C
InChIInChI=1S/C21H24O2/c1-14-13-16(11-12-18(14)21(2,3)4)20(22)23-19-10-6-8-15-7-5-9-17(15)19/h6,8,10-13H,5,7,9H2,1-4H3
InChIKeyIBGPFFMDPOLLMD-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-tert-butyl-3-methylbenzoate
CID 130395625
(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
CID 130395709
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate
CID 86786625
(5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
CID 130395704
3-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butanoic acid
CID 82086855
2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid
CID 145366936
ethyl 2,3-dihydro-1H-indene-4-carboxylate
CID 10888742
(2,3-dimethylphenyl) 4-tert-butylbenzoate
CID 4927352
5-tert-butyl-6-methyl-2,3-dihydro-1H-indene
CID 140602507
[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 2800246
4-methoxy-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 153201426

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate?
The IUPAC name of 2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate (CID 130395698) is 2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate.
What is the SMILES notation for 2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate?
The canonical SMILES for 2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate is Cc1cc(C(=O)Oc2cccc3c2CCC3)ccc1C(C)(C)C.
What is the InChIKey of 2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate?
The InChIKey is IBGPFFMDPOLLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-14-13-16(11-12-18(14)21(2,3)4)20(22)23-19-10-6-8-15-7-5-9-17(15)19/h6,8,10-13H,5,7,9H2,1-4H3.
What are the key properties of 2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate?
2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate has a molecular weight of 308.42 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate is sourced from PubChem (CID 130395698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).