ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene

C29H36O2 — CID 142024340

IUPACethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1c(C)cccc1COc1cccc(OCc2ccc(C(C)C)cc2)c1.CC
InChIInChI=1S/C27H30O2.C2H6/c1-19(2)23-14-12-22(13-15-23)17-28-25-10-7-11-26(16-25)29-18-24-9-6-8-21(5)27(24)20(3)4;1-2/h6-16,19H,3,17-18H2,1-2,4-5H3;1-2H3
InChIKeyPEEKCFFRGFFLMQ-UHFFFAOYSA-N
MW416.61 g/mol
LogP8.34
Rot. Bonds8

About ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene

ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene (PubChem CID 142024340) has the molecular formula C29H36O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Nameethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene
PubChem CID142024340
Molecular FormulaC29H36O2
Molecular Weight416.61 g/mol
Exact Mass416.27
IUPAC Nameethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1c(C)cccc1COc1cccc(OCc2ccc(C(C)C)cc2)c1.CC
InChIInChI=1S/C27H30O2.C2H6/c1-19(2)23-14-12-22(13-15-23)17-28-25-10-7-11-26(16-25)29-18-24-9-6-8-21(5)27(24)20(3)4;1-2/h6-16,19H,3,17-18H2,1-2,4-5H3;1-2H3
InChIKeyPEEKCFFRGFFLMQ-UHFFFAOYSA-N
XLogP8.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene?
The IUPAC name of ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene (CID 142024340) is ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene.
What is the SMILES notation for ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene?
The canonical SMILES for ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene is C=C(C)c1c(C)cccc1COc1cccc(OCc2ccc(C(C)C)cc2)c1.CC.
What is the InChIKey of ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene?
The InChIKey is PEEKCFFRGFFLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O2.C2H6/c1-19(2)23-14-12-22(13-15-23)17-28-25-10-7-11-26(16-25)29-18-24-9-6-8-21(5)27(24)20(3)4;1-2/h6-16,19H,3,17-18H2,1-2,4-5H3;1-2H3.
What are the key properties of ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene?
ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene has a molecular weight of 416.61 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-[[3-[(4-propan-2-ylphenyl)methoxy]phenoxy]methyl]-2-prop-1-en-2-ylbenzene is sourced from PubChem (CID 142024340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).