ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate

C20H25NO5 — CID 10269830

IUPACethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C#N)(c2ccc(OC)c3c2OCCCO3)CC1
InChIInChI=1S/C20H25NO5/c1-3-24-19(22)14-7-9-20(13-21,10-8-14)15-5-6-16(23-2)18-17(15)25-11-4-12-26-18/h5-6,14H,3-4,7-12H2,1-2H3
InChIKeyYXTBVFMQRBDRHH-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.37
Rot. Bonds4

About ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate

ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate (PubChem CID 10269830) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate
PubChem CID10269830
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Nameethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C#N)(c2ccc(OC)c3c2OCCCO3)CC1
InChIInChI=1S/C20H25NO5/c1-3-24-19(22)14-7-9-20(13-21,10-8-14)15-5-6-16(23-2)18-17(15)25-11-4-12-26-18/h5-6,14H,3-4,7-12H2,1-2H3
InChIKeyYXTBVFMQRBDRHH-UHFFFAOYSA-N
XLogP3.37
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate (CID 10269830) is ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(C#N)(c2ccc(OC)c3c2OCCCO3)CC1.
What is the InChIKey of ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate?
The InChIKey is YXTBVFMQRBDRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-3-24-19(22)14-7-9-20(13-21,10-8-14)15-5-6-16(23-2)18-17(15)25-11-4-12-26-18/h5-6,14H,3-4,7-12H2,1-2H3.
What are the key properties of ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate?
ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 10269830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).