[4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate

C27H28O2 — CID 142377009

IUPAC[4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate
SMILESCc1ccc2cc(/C=C/C(=O)Oc3ccc(C4CCC(C)CC4)cc3)ccc2c1
InChIInChI=1S/C27H28O2/c1-19-3-8-22(9-4-19)23-12-14-26(15-13-23)29-27(28)16-7-21-6-11-24-17-20(2)5-10-25(24)18-21/h5-7,10-19,22H,3-4,8-9H2,1-2H3/b16-7+
InChIKeyGLJNLWOMONMVMF-FRKPEAEDSA-N
MW384.52 g/mol
LogP7.06
Rot. Bonds4

About [4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate

[4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate (PubChem CID 142377009) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is [4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate
PubChem CID142377009
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name[4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate
SMILESCc1ccc2cc(/C=C/C(=O)Oc3ccc(C4CCC(C)CC4)cc3)ccc2c1
InChIInChI=1S/C27H28O2/c1-19-3-8-22(9-4-19)23-12-14-26(15-13-23)29-27(28)16-7-21-6-11-24-17-20(2)5-10-25(24)18-21/h5-7,10-19,22H,3-4,8-9H2,1-2H3/b16-7+
InChIKeyGLJNLWOMONMVMF-FRKPEAEDSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate?
The IUPAC name of [4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate (CID 142377009) is [4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for [4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for [4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate is Cc1ccc2cc(/C=C/C(=O)Oc3ccc(C4CCC(C)CC4)cc3)ccc2c1.
What is the InChIKey of [4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate?
The InChIKey is GLJNLWOMONMVMF-FRKPEAEDSA-N. The full InChI is InChI=1S/C27H28O2/c1-19-3-8-22(9-4-19)23-12-14-26(15-13-23)29-27(28)16-7-21-6-11-24-17-20(2)5-10-25(24)18-21/h5-7,10-19,22H,3-4,8-9H2,1-2H3/b16-7+.
What are the key properties of [4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate?
[4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate has a molecular weight of 384.52 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylcyclohexyl)phenyl] (E)-3-(6-methylnaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 142377009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).