dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate

C18H16O5 — CID 10358141

IUPACdimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1C(=O)OC)COCc1ccccc1-2
InChIInChI=1S/C18H16O5/c1-21-17(19)14-8-7-13-12-6-4-3-5-11(12)9-23-10-15(13)16(14)18(20)22-2/h3-8H,9-10H2,1-2H3
InChIKeyXEIVQQPCDPOOLT-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.96
Rot. Bonds2

About dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate

dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate (PubChem CID 10358141) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate
PubChem CID10358141
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namedimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1C(=O)OC)COCc1ccccc1-2
InChIInChI=1S/C18H16O5/c1-21-17(19)14-8-7-13-12-6-4-3-5-11(12)9-23-10-15(13)16(14)18(20)22-2/h3-8H,9-10H2,1-2H3
InChIKeyXEIVQQPCDPOOLT-UHFFFAOYSA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate?
The IUPAC name of dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate (CID 10358141) is dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate is COC(=O)c1ccc2c(c1C(=O)OC)COCc1ccccc1-2.
What is the InChIKey of dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate?
The InChIKey is XEIVQQPCDPOOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-21-17(19)14-8-7-13-12-6-4-3-5-11(12)9-23-10-15(13)16(14)18(20)22-2/h3-8H,9-10H2,1-2H3.
What are the key properties of dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate?
dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate has a molecular weight of 312.32 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,7-dihydrobenzo[d][2]benzoxepine-3,4-dicarboxylate is sourced from PubChem (CID 10358141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).