[(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate

C27H22O2 — CID 21178087

IUPAC[(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O/C(=C/c1cccc2ccccc12)c1ccccc1C
InChIInChI=1S/C27H22O2/c1-19-10-3-6-15-23(19)26(29-27(28)24-16-7-4-11-20(24)2)18-22-14-9-13-21-12-5-8-17-25(21)22/h3-18H,1-2H3/b26-18+
InChIKeyUPIDUTYWRHDLIK-NLRVBDNBSA-N
MW378.47 g/mol
LogP6.81
Rot. Bonds4

About [(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate

[(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate (PubChem CID 21178087) has the molecular formula C27H22O2 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate
PubChem CID21178087
Molecular FormulaC27H22O2
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Name[(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O/C(=C/c1cccc2ccccc12)c1ccccc1C
InChIInChI=1S/C27H22O2/c1-19-10-3-6-15-23(19)26(29-27(28)24-16-7-4-11-20(24)2)18-22-14-9-13-21-12-5-8-17-25(21)22/h3-18H,1-2H3/b26-18+
InChIKeyUPIDUTYWRHDLIK-NLRVBDNBSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate?
The IUPAC name of [(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate (CID 21178087) is [(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate.
What is the SMILES notation for [(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate?
The canonical SMILES for [(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate is Cc1ccccc1C(=O)O/C(=C/c1cccc2ccccc12)c1ccccc1C.
What is the InChIKey of [(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate?
The InChIKey is UPIDUTYWRHDLIK-NLRVBDNBSA-N. The full InChI is InChI=1S/C27H22O2/c1-19-10-3-6-15-23(19)26(29-27(28)24-16-7-4-11-20(24)2)18-22-14-9-13-21-12-5-8-17-25(21)22/h3-18H,1-2H3/b26-18+.
What are the key properties of [(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate?
[(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate has a molecular weight of 378.47 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2-methylphenyl)-2-naphthalen-1-ylethenyl] 2-methylbenzoate is sourced from PubChem (CID 21178087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).