ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate

C28H30O2 — CID 53344379

IUPACethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(C)cc(C)c2)c2c(c1-c1cc(C)cc(C)c1)CCC2
InChIInChI=1S/C28H30O2/c1-6-30-28(29)26-16-25(21-12-17(2)10-18(3)13-21)23-8-7-9-24(23)27(26)22-14-19(4)11-20(5)15-22/h10-16H,6-9H2,1-5H3
InChIKeyHJASBXQXBDLGCF-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.92
Rot. Bonds4

About ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate

ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 53344379) has the molecular formula C28H30O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID53344379
Molecular FormulaC28H30O2
Molecular Weight398.55 g/mol
Exact Mass398.22
IUPAC Nameethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(C)cc(C)c2)c2c(c1-c1cc(C)cc(C)c1)CCC2
InChIInChI=1S/C28H30O2/c1-6-30-28(29)26-16-25(21-12-17(2)10-18(3)13-21)23-8-7-9-24(23)27(26)22-14-19(4)11-20(5)15-22/h10-16H,6-9H2,1-5H3
InChIKeyHJASBXQXBDLGCF-UHFFFAOYSA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate (CID 53344379) is ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate is CCOC(=O)c1cc(-c2cc(C)cc(C)c2)c2c(c1-c1cc(C)cc(C)c1)CCC2.
What is the InChIKey of ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is HJASBXQXBDLGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O2/c1-6-30-28(29)26-16-25(21-12-17(2)10-18(3)13-21)23-8-7-9-24(23)27(26)22-14-19(4)11-20(5)15-22/h10-16H,6-9H2,1-5H3.
What are the key properties of ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate?
ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7-bis(3,5-dimethylphenyl)-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 53344379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).