ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate

C29H35ClN2O7 — CID 167636124

IUPACethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate
SMILESCCOC(=O)/C=C/CNCCCCN1c2ccc(OC)cc2CCc2ccc(Cl)cc21.O=CO/C=C\OC=O
InChIInChI=1S/C25H31ClN2O3.C4H4O4/c1-3-31-25(29)7-6-15-27-14-4-5-16-28-23-13-12-22(30-2)17-20(23)9-8-19-10-11-21(26)18-24(19)28;5-3-7-1-2-8-4-6/h6-7,10-13,17-18,27H,3-5,8-9,14-16H2,1-2H3;1-4H/b7-6+;2-1-
InChIKeyOMPAIOCXHXIPQM-GVTSEVKNSA-N
MW559.06 g/mol
LogP4.88
Rot. Bonds14

About ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate

ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate (PubChem CID 167636124) has the molecular formula C29H35ClN2O7 and a molecular weight of 559.06 g/mol. Its IUPAC name is ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate.

Molecular Properties

Compound Nameethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate
PubChem CID167636124
Molecular FormulaC29H35ClN2O7
Molecular Weight559.06 g/mol
Exact Mass558.21
IUPAC Nameethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate
SMILESCCOC(=O)/C=C/CNCCCCN1c2ccc(OC)cc2CCc2ccc(Cl)cc21.O=CO/C=C\OC=O
InChIInChI=1S/C25H31ClN2O3.C4H4O4/c1-3-31-25(29)7-6-15-27-14-4-5-16-28-23-13-12-22(30-2)17-20(23)9-8-19-10-11-21(26)18-24(19)28;5-3-7-1-2-8-4-6/h6-7,10-13,17-18,27H,3-5,8-9,14-16H2,1-2H3;1-4H/b7-6+;2-1-
InChIKeyOMPAIOCXHXIPQM-GVTSEVKNSA-N
XLogP4.88
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.06
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate?
The IUPAC name of ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate (CID 167636124) is ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate.
What is the SMILES notation for ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate?
The canonical SMILES for ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate is CCOC(=O)/C=C/CNCCCCN1c2ccc(OC)cc2CCc2ccc(Cl)cc21.O=CO/C=C\OC=O.
What is the InChIKey of ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate?
The InChIKey is OMPAIOCXHXIPQM-GVTSEVKNSA-N. The full InChI is InChI=1S/C25H31ClN2O3.C4H4O4/c1-3-31-25(29)7-6-15-27-14-4-5-16-28-23-13-12-22(30-2)17-20(23)9-8-19-10-11-21(26)18-24(19)28;5-3-7-1-2-8-4-6/h6-7,10-13,17-18,27H,3-5,8-9,14-16H2,1-2H3;1-4H/b7-6+;2-1-.
What are the key properties of ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate?
ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate has a molecular weight of 559.06 g/mol, XLogP of 4.88, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate is sourced from PubChem (CID 167636124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).