(Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate

C28H31ClN2O7 — CID 175812182

IUPAC(Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCC(=O)N1c2ccccc2CCc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H27ClN2O3.C4H4O4/c1-2-30-24(29)10-6-16-26-15-5-9-23(28)27-21-8-4-3-7-18(21)11-12-19-13-14-20(25)17-22(19)27;5-3(6)1-2-4(7)8/h3-4,6-8,10,13-14,17,26H,2,5,9,11-12,15-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b10-6+;2-1-
InChIKeyHDUMGWMGTQIFBN-OCAIAXJTSA-N
MW543.02 g/mol
LogP4.30
Rot. Bonds10

About (Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate

(Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate (PubChem CID 175812182) has the molecular formula C28H31ClN2O7 and a molecular weight of 543.02 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate
PubChem CID175812182
Molecular FormulaC28H31ClN2O7
Molecular Weight543.02 g/mol
Exact Mass542.18
IUPAC Name(Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCC(=O)N1c2ccccc2CCc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H27ClN2O3.C4H4O4/c1-2-30-24(29)10-6-16-26-15-5-9-23(28)27-21-8-4-3-7-18(21)11-12-19-13-14-20(25)17-22(19)27;5-3(6)1-2-4(7)8/h3-4,6-8,10,13-14,17,26H,2,5,9,11-12,15-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b10-6+;2-1-
InChIKeyHDUMGWMGTQIFBN-OCAIAXJTSA-N
XLogP4.30
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.02
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate?
The IUPAC name of (Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate (CID 175812182) is (Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate?
The canonical SMILES for (Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate is CCOC(=O)/C=C/CNCCCC(=O)N1c2ccccc2CCc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate?
The InChIKey is HDUMGWMGTQIFBN-OCAIAXJTSA-N. The full InChI is InChI=1S/C24H27ClN2O3.C4H4O4/c1-2-30-24(29)10-6-16-26-15-5-9-23(28)27-21-8-4-3-7-18(21)11-12-19-13-14-20(25)17-22(19)27;5-3(6)1-2-4(7)8/h3-4,6-8,10,13-14,17,26H,2,5,9,11-12,15-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b10-6+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate?
(Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate has a molecular weight of 543.02 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate is sourced from PubChem (CID 175812182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).