2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid

C27H33NO4 — CID 11546585

IUPAC2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid
SMILESCCC(CC)(CN1CCC(=C2c3ccc(OC)cc3COc3ccccc32)CC1)C(=O)O
InChIInChI=1S/C27H33NO4/c1-4-27(5-2,26(29)30)18-28-14-12-19(13-15-28)25-22-11-10-21(31-3)16-20(22)17-32-24-9-7-6-8-23(24)25/h6-11,16H,4-5,12-15,17-18H2,1-3H3,(H,29,30)
InChIKeySRQGAJJCDCIZKV-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.38
Rot. Bonds6

About 2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid

2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid (PubChem CID 11546585) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid
PubChem CID11546585
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid
SMILESCCC(CC)(CN1CCC(=C2c3ccc(OC)cc3COc3ccccc32)CC1)C(=O)O
InChIInChI=1S/C27H33NO4/c1-4-27(5-2,26(29)30)18-28-14-12-19(13-15-28)25-22-11-10-21(31-3)16-20(22)17-32-24-9-7-6-8-23(24)25/h6-11,16H,4-5,12-15,17-18H2,1-3H3,(H,29,30)
InChIKeySRQGAJJCDCIZKV-UHFFFAOYSA-N
XLogP5.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid (CID 11546585) is 2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid is CCC(CC)(CN1CCC(=C2c3ccc(OC)cc3COc3ccccc32)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid?
The InChIKey is SRQGAJJCDCIZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-4-27(5-2,26(29)30)18-28-14-12-19(13-15-28)25-22-11-10-21(31-3)16-20(22)17-32-24-9-7-6-8-23(24)25/h6-11,16H,4-5,12-15,17-18H2,1-3H3,(H,29,30).
What are the key properties of 2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid?
2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid has a molecular weight of 435.56 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 11546585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).