dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate

C18H18O5 — CID 11174469

IUPACdimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC(OC)=CC(c2ccccc2)C(C(=O)OC)=C1
InChIInChI=1S/C18H18O5/c1-21-14-9-13(17(19)22-2)10-16(18(20)23-3)15(11-14)12-7-5-4-6-8-12/h4-11,15H,1-3H3
InChIKeyZCMHXZIODGYVOM-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.51
Rot. Bonds4

About dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate

dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate (PubChem CID 11174469) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate
PubChem CID11174469
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Namedimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC(OC)=CC(c2ccccc2)C(C(=O)OC)=C1
InChIInChI=1S/C18H18O5/c1-21-14-9-13(17(19)22-2)10-16(18(20)23-3)15(11-14)12-7-5-4-6-8-12/h4-11,15H,1-3H3
InChIKeyZCMHXZIODGYVOM-UHFFFAOYSA-N
XLogP2.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate (CID 11174469) is dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate is COC(=O)C1=CC(OC)=CC(c2ccccc2)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate?
The InChIKey is ZCMHXZIODGYVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-21-14-9-13(17(19)22-2)10-16(18(20)23-3)15(11-14)12-7-5-4-6-8-12/h4-11,15H,1-3H3.
What are the key properties of dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate?
dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate is sourced from PubChem (CID 11174469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).