3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one

C29H30O2 — CID 170392482

IUPAC3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
SMILESC=C1C=C(C(=O)CCC2=CC3C=C(COCCC4CC4)C=CC3=C2)C=C2C=CC=CC12
InChIInChI=1S/C29H30O2/c1-20-14-27(18-25-4-2-3-5-28(20)25)29(30)11-9-22-15-24-10-8-23(17-26(24)16-22)19-31-13-12-21-6-7-21/h2-5,8,10,14-18,21,26,28H,1,6-7,9,11-13,19H2
InChIKeyBSBBATBBIGVPGF-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.30
Rot. Bonds9

About 3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one

3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one (PubChem CID 170392482) has the molecular formula C29H30O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
PubChem CID170392482
Molecular FormulaC29H30O2
Molecular Weight410.56 g/mol
Exact Mass410.22
IUPAC Name3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
SMILESC=C1C=C(C(=O)CCC2=CC3C=C(COCCC4CC4)C=CC3=C2)C=C2C=CC=CC12
InChIInChI=1S/C29H30O2/c1-20-14-27(18-25-4-2-3-5-28(20)25)29(30)11-9-22-15-24-10-8-23(17-26(24)16-22)19-31-13-12-21-6-7-21/h2-5,8,10,14-18,21,26,28H,1,6-7,9,11-13,19H2
InChIKeyBSBBATBBIGVPGF-UHFFFAOYSA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one?
The IUPAC name of 3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one (CID 170392482) is 3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one.
What is the SMILES notation for 3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one?
The canonical SMILES for 3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one is C=C1C=C(C(=O)CCC2=CC3C=C(COCCC4CC4)C=CC3=C2)C=C2C=CC=CC12.
What is the InChIKey of 3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one?
The InChIKey is BSBBATBBIGVPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O2/c1-20-14-27(18-25-4-2-3-5-28(20)25)29(30)11-9-22-15-24-10-8-23(17-26(24)16-22)19-31-13-12-21-6-7-21/h2-5,8,10,14-18,21,26,28H,1,6-7,9,11-13,19H2.
What are the key properties of 3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one?
3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one has a molecular weight of 410.56 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one is sourced from PubChem (CID 170392482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).