5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene

C30H30O2 — CID 146424169

IUPAC5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene
SMILESC#CCOc1c(C)cc(C(c2ccc(C)cc2)c2cc(C)c(OCC#C)c(C)c2)cc1C
InChIInChI=1S/C30H30O2/c1-8-14-31-29-21(4)16-26(17-22(29)5)28(25-12-10-20(3)11-13-25)27-18-23(6)30(24(7)19-27)32-15-9-2/h1-2,10-13,16-19,28H,14-15H2,3-7H3
InChIKeyRPPVAXGCVIEKFI-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.43
Rot. Bonds7

About 5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene

5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene (PubChem CID 146424169) has the molecular formula C30H30O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene.

Molecular Properties

Compound Name5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene
PubChem CID146424169
Molecular FormulaC30H30O2
Molecular Weight422.57 g/mol
Exact Mass422.22
IUPAC Name5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene
SMILESC#CCOc1c(C)cc(C(c2ccc(C)cc2)c2cc(C)c(OCC#C)c(C)c2)cc1C
InChIInChI=1S/C30H30O2/c1-8-14-31-29-21(4)16-26(17-22(29)5)28(25-12-10-20(3)11-13-25)27-18-23(6)30(24(7)19-27)32-15-9-2/h1-2,10-13,16-19,28H,14-15H2,3-7H3
InChIKeyRPPVAXGCVIEKFI-UHFFFAOYSA-N
XLogP6.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene?
The IUPAC name of 5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene (CID 146424169) is 5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene.
What is the SMILES notation for 5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene?
The canonical SMILES for 5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene is C#CCOc1c(C)cc(C(c2ccc(C)cc2)c2cc(C)c(OCC#C)c(C)c2)cc1C.
What is the InChIKey of 5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene?
The InChIKey is RPPVAXGCVIEKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O2/c1-8-14-31-29-21(4)16-26(17-22(29)5)28(25-12-10-20(3)11-13-25)27-18-23(6)30(24(7)19-27)32-15-9-2/h1-2,10-13,16-19,28H,14-15H2,3-7H3.
What are the key properties of 5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene?
5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene has a molecular weight of 422.57 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-4-prop-2-ynoxyphenyl)-(4-methylphenyl)methyl]-1,3-dimethyl-2-prop-2-ynoxybenzene is sourced from PubChem (CID 146424169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).