(E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine

C23H26ClNO6 — CID 6448101

IUPAC(E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCC1Oc2ccccc2Oc2ccc(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22ClNO2.C4H4O4/c1-3-21(4-2)12-11-17-15-13-14(20)9-10-16(15)22-18-7-5-6-8-19(18)23-17;5-3(6)1-2-4(7)8/h5-10,13,17H,3-4,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNWCALTMCTNFNHT-WLHGVMLRSA-N
MW447.92 g/mol
LogP5.01
Rot. Bonds7

About (E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine

(E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine (PubChem CID 6448101) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine
PubChem CID6448101
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Name(E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCC1Oc2ccccc2Oc2ccc(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22ClNO2.C4H4O4/c1-3-21(4-2)12-11-17-15-13-14(20)9-10-16(15)22-18-7-5-6-8-19(18)23-17;5-3(6)1-2-4(7)8/h5-10,13,17H,3-4,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNWCALTMCTNFNHT-WLHGVMLRSA-N
XLogP5.01
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine (CID 6448101) is (E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine is CCN(CC)CCC1Oc2ccccc2Oc2ccc(Cl)cc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine?
The InChIKey is NWCALTMCTNFNHT-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H22ClNO2.C4H4O4/c1-3-21(4-2)12-11-17-15-13-14(20)9-10-16(15)22-18-7-5-6-8-19(18)23-17;5-3(6)1-2-4(7)8/h5-10,13,17H,3-4,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine?
(E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine has a molecular weight of 447.92 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(8-chloro-6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-diethylethanamine is sourced from PubChem (CID 6448101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).