(4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate

C29H30O2 — CID 54215235

IUPAC(4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate
SMILESCC1=C(C=Cc2ccc3cc(C(=O)Oc4ccc(C)cc4)ccc3c2)C(C)(C)CCC1
InChIInChI=1S/C29H30O2/c1-20-7-14-26(15-8-20)31-28(30)25-13-12-23-18-22(9-11-24(23)19-25)10-16-27-21(2)6-5-17-29(27,3)4/h7-16,18-19H,5-6,17H2,1-4H3
InChIKeyPYSAOZJBSUVBAJ-UHFFFAOYSA-N
MW410.56 g/mol
LogP7.91
Rot. Bonds4

About (4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate

(4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate (PubChem CID 54215235) has the molecular formula C29H30O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate
PubChem CID54215235
Molecular FormulaC29H30O2
Molecular Weight410.56 g/mol
Exact Mass410.22
IUPAC Name(4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate
SMILESCC1=C(C=Cc2ccc3cc(C(=O)Oc4ccc(C)cc4)ccc3c2)C(C)(C)CCC1
InChIInChI=1S/C29H30O2/c1-20-7-14-26(15-8-20)31-28(30)25-13-12-23-18-22(9-11-24(23)19-25)10-16-27-21(2)6-5-17-29(27,3)4/h7-16,18-19H,5-6,17H2,1-4H3
InChIKeyPYSAOZJBSUVBAJ-UHFFFAOYSA-N
XLogP7.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate?
The IUPAC name of (4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate (CID 54215235) is (4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate is CC1=C(C=Cc2ccc3cc(C(=O)Oc4ccc(C)cc4)ccc3c2)C(C)(C)CCC1.
What is the InChIKey of (4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate?
The InChIKey is PYSAOZJBSUVBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O2/c1-20-7-14-26(15-8-20)31-28(30)25-13-12-23-18-22(9-11-24(23)19-25)10-16-27-21(2)6-5-17-29(27,3)4/h7-16,18-19H,5-6,17H2,1-4H3.
What are the key properties of (4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate?
(4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 54215235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).