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

C30H30O2 — CID 170392452

IUPAC3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
SMILESC=C1C=C(C(=O)CCC2=CC3C=C(COC4(C5CC5)CC4)C=CC3=C2)C=C2C=CC=CC12
InChIInChI=1S/C30H30O2/c1-20-14-26(18-24-4-2-3-5-28(20)24)29(31)11-7-21-15-23-8-6-22(17-25(23)16-21)19-32-30(12-13-30)27-9-10-27/h2-6,8,14-18,25,27-28H,1,7,9-13,19H2
InChIKeyPAOIURRJQGGUFC-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.44
Rot. Bonds8

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

3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one (PubChem CID 170392452) has the molecular formula C30H30O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
PubChem CID170392452
Molecular FormulaC30H30O2
Molecular Weight422.57 g/mol
Exact Mass422.22
IUPAC Name3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
SMILESC=C1C=C(C(=O)CCC2=CC3C=C(COC4(C5CC5)CC4)C=CC3=C2)C=C2C=CC=CC12
InChIInChI=1S/C30H30O2/c1-20-14-26(18-24-4-2-3-5-28(20)24)29(31)11-7-21-15-23-8-6-22(17-25(23)16-21)19-32-30(12-13-30)27-9-10-27/h2-6,8,14-18,25,27-28H,1,7,9-13,19H2
InChIKeyPAOIURRJQGGUFC-UHFFFAOYSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one?
The IUPAC name of 3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one (CID 170392452) is 3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one.
What is the SMILES notation for 3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one?
The canonical SMILES for 3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one is C=C1C=C(C(=O)CCC2=CC3C=C(COC4(C5CC5)CC4)C=CC3=C2)C=C2C=CC=CC12.
What is the InChIKey of 3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one?
The InChIKey is PAOIURRJQGGUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O2/c1-20-14-26(18-24-4-2-3-5-28(20)24)29(31)11-7-21-15-23-8-6-22(17-25(23)16-21)19-32-30(12-13-30)27-9-10-27/h2-6,8,14-18,25,27-28H,1,7,9-13,19H2.
What are the key properties of 3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one?
3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one has a molecular weight of 422.57 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one is sourced from PubChem (CID 170392452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).