1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene

C25H30O — CID 68742506

IUPAC1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene
SMILESCOc1c(-c2ccccc2)cccc1C(C)(C)C1=CC=C(C(C)(C)C)C1
InChIInChI=1S/C25H30O/c1-24(2,3)19-15-16-20(17-19)25(4,5)22-14-10-13-21(23(22)26-6)18-11-8-7-9-12-18/h7-16H,17H2,1-6H3
InChIKeyKPDGHLVVOBWKLM-UHFFFAOYSA-N
MW346.51 g/mol
LogP6.94
Rot. Bonds4

About 1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene

1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene (PubChem CID 68742506) has the molecular formula C25H30O and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene.

Molecular Properties

Compound Name1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene
PubChem CID68742506
Molecular FormulaC25H30O
Molecular Weight346.51 g/mol
Exact Mass346.23
IUPAC Name1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene
SMILESCOc1c(-c2ccccc2)cccc1C(C)(C)C1=CC=C(C(C)(C)C)C1
InChIInChI=1S/C25H30O/c1-24(2,3)19-15-16-20(17-19)25(4,5)22-14-10-13-21(23(22)26-6)18-11-8-7-9-12-18/h7-16H,17H2,1-6H3
InChIKeyKPDGHLVVOBWKLM-UHFFFAOYSA-N
XLogP6.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene?
The IUPAC name of 1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene (CID 68742506) is 1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene.
What is the SMILES notation for 1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene?
The canonical SMILES for 1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene is COc1c(-c2ccccc2)cccc1C(C)(C)C1=CC=C(C(C)(C)C)C1.
What is the InChIKey of 1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene?
The InChIKey is KPDGHLVVOBWKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O/c1-24(2,3)19-15-16-20(17-19)25(4,5)22-14-10-13-21(23(22)26-6)18-11-8-7-9-12-18/h7-16H,17H2,1-6H3.
What are the key properties of 1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene?
1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene has a molecular weight of 346.51 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene is sourced from PubChem (CID 68742506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).