ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate

C27H27NO4 — CID 70612390

IUPACethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCNC(=O)Cc2cccc3c2Cc2ccccc2CO3)cc1
InChIInChI=1S/C27H27NO4/c1-2-31-27(30)20-12-10-19(11-13-20)14-15-28-26(29)17-22-8-5-9-25-24(22)16-21-6-3-4-7-23(21)18-32-25/h3-13H,2,14-18H2,1H3,(H,28,29)
InChIKeyOOTFDBVSNFWNNP-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.25
Rot. Bonds7

About ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate

ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate (PubChem CID 70612390) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate
PubChem CID70612390
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Nameethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCNC(=O)Cc2cccc3c2Cc2ccccc2CO3)cc1
InChIInChI=1S/C27H27NO4/c1-2-31-27(30)20-12-10-19(11-13-20)14-15-28-26(29)17-22-8-5-9-25-24(22)16-21-6-3-4-7-23(21)18-32-25/h3-13H,2,14-18H2,1H3,(H,28,29)
InChIKeyOOTFDBVSNFWNNP-UHFFFAOYSA-N
XLogP4.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[4-[2-[[2-(9H-fluoren-1-yl)acetyl]amino]ethyl]phenyl]-2-methylpropanoic acid
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ethyl 4-[[(2-fluorophenyl)methylcarbamoylamino]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate?
The IUPAC name of ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate (CID 70612390) is ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate is CCOC(=O)c1ccc(CCNC(=O)Cc2cccc3c2Cc2ccccc2CO3)cc1.
What is the InChIKey of ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate?
The InChIKey is OOTFDBVSNFWNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-2-31-27(30)20-12-10-19(11-13-20)14-15-28-26(29)17-22-8-5-9-25-24(22)16-21-6-3-4-7-23(21)18-32-25/h3-13H,2,14-18H2,1H3,(H,28,29).
What are the key properties of ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate?
ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate has a molecular weight of 429.52 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)acetyl]amino]ethyl]benzoate is sourced from PubChem (CID 70612390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).