1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate

C23H18O2 — CID 155120308

IUPAC1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate
SMILESO=C(OCc1cccc2c1C=CC2)c1ccc2cccc3c2c1CC3
InChIInChI=1S/C23H18O2/c24-23(25-14-18-8-1-4-15-5-3-9-19(15)18)21-13-11-17-7-2-6-16-10-12-20(21)22(16)17/h1-4,6-9,11,13H,5,10,12,14H2
InChIKeyQRZGXNDBCBWDHM-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.86
Rot. Bonds3

About 1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate

1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate (PubChem CID 155120308) has the molecular formula C23H18O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate.

Molecular Properties

Compound Name1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate
PubChem CID155120308
Molecular FormulaC23H18O2
Molecular Weight326.40 g/mol
Exact Mass326.13
IUPAC Name1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate
SMILESO=C(OCc1cccc2c1C=CC2)c1ccc2cccc3c2c1CC3
InChIInChI=1S/C23H18O2/c24-23(25-14-18-8-1-4-15-5-3-9-19(15)18)21-13-11-17-7-2-6-16-10-12-20(21)22(16)17/h1-4,6-9,11,13H,5,10,12,14H2
InChIKeyQRZGXNDBCBWDHM-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate?
The IUPAC name of 1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate (CID 155120308) is 1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate.
What is the SMILES notation for 1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate?
The canonical SMILES for 1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate is O=C(OCc1cccc2c1C=CC2)c1ccc2cccc3c2c1CC3.
What is the InChIKey of 1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate?
The InChIKey is QRZGXNDBCBWDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O2/c24-23(25-14-18-8-1-4-15-5-3-9-19(15)18)21-13-11-17-7-2-6-16-10-12-20(21)22(16)17/h1-4,6-9,11,13H,5,10,12,14H2.
What are the key properties of 1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate?
1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-4-ylmethyl 1,2-dihydroacenaphthylene-3-carboxylate is sourced from PubChem (CID 155120308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).