ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate

C31H32ClNO4 — CID 56848200

IUPACethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1ccccc1CO2
InChIInChI=1S/C31H32ClNO4/c1-2-36-30(34)22-9-14-29-28(20-22)27(26-7-4-3-6-23(26)21-37-29)8-5-17-33-18-15-31(35,16-19-33)24-10-12-25(32)13-11-24/h3-4,6-14,20,35H,2,5,15-19,21H2,1H3/b27-8+
InChIKeyPFQTVEBGGVPYPK-FLUNURKVSA-N
MW518.05 g/mol
LogP6.21
Rot. Bonds6

About ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate

ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 56848200) has the molecular formula C31H32ClNO4 and a molecular weight of 518.05 g/mol. Its IUPAC name is ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Nameethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
PubChem CID56848200
Molecular FormulaC31H32ClNO4
Molecular Weight518.05 g/mol
Exact Mass517.20
IUPAC Nameethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1ccccc1CO2
InChIInChI=1S/C31H32ClNO4/c1-2-36-30(34)22-9-14-29-28(20-22)27(26-7-4-3-6-23(26)21-37-29)8-5-17-33-18-15-31(35,16-19-33)24-10-12-25(32)13-11-24/h3-4,6-14,20,35H,2,5,15-19,21H2,1H3/b27-8+
InChIKeyPFQTVEBGGVPYPK-FLUNURKVSA-N
XLogP6.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.05
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate
CID 71167761
1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 66758938
1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 66758140
1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 88587488
ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate
CID 50852557
ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate
CID 66758683
(11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19880301
(2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate
CID 129166605
2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid
CID 66758931
methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate
CID 88587502
2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19897091
1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 10128666

Frequently Asked Questions

What is the IUPAC name of ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 56848200) is ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is CCOC(=O)c1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1ccccc1CO2.
What is the InChIKey of ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is PFQTVEBGGVPYPK-FLUNURKVSA-N. The full InChI is InChI=1S/C31H32ClNO4/c1-2-36-30(34)22-9-14-29-28(20-22)27(26-7-4-3-6-23(26)21-37-29)8-5-17-33-18-15-31(35,16-19-33)24-10-12-25(32)13-11-24/h3-4,6-14,20,35H,2,5,15-19,21H2,1H3/b27-8+.
What are the key properties of ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 518.05 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 56848200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).