(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid

C27H31ClN2O6 — CID 174189980

IUPAC(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCCCN1c2ccccc2CCc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H27ClN2O2.C4H4O4/c24-20-13-12-19-11-10-18-7-2-3-8-21(18)26(22(19)17-20)16-5-1-4-14-25-15-6-9-23(27)28;5-3(6)1-2-4(7)8/h2-3,6-9,12-13,17,25H,1,4-5,10-11,14-16H2,(H,27,28);1-2H,(H,5,6)(H,7,8)/b9-6+;2-1-
InChIKeyZHJDTQRMIFRMMX-YFSTVNRHSA-N
MW515.01 g/mol
LogP4.69
Rot. Bonds11

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

(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid (PubChem CID 174189980) has the molecular formula C27H31ClN2O6 and a molecular weight of 515.01 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid
PubChem CID174189980
Molecular FormulaC27H31ClN2O6
Molecular Weight515.01 g/mol
Exact Mass514.19
IUPAC Name(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCCCCN1c2ccccc2CCc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H27ClN2O2.C4H4O4/c24-20-13-12-19-11-10-18-7-2-3-8-21(18)26(22(19)17-20)16-5-1-4-14-25-15-6-9-23(27)28;5-3(6)1-2-4(7)8/h2-3,6-9,12-13,17,25H,1,4-5,10-11,14-16H2,(H,27,28);1-2H,(H,5,6)(H,7,8)/b9-6+;2-1-
InChIKeyZHJDTQRMIFRMMX-YFSTVNRHSA-N
XLogP4.69
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid?
The IUPAC name of (Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid (CID 174189980) is (Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid is O=C(O)/C=C/CNCCCCCN1c2ccccc2CCc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid?
The InChIKey is ZHJDTQRMIFRMMX-YFSTVNRHSA-N. The full InChI is InChI=1S/C23H27ClN2O2.C4H4O4/c24-20-13-12-19-11-10-18-7-2-3-8-21(18)26(22(19)17-20)16-5-1-4-14-25-15-6-9-23(27)28;5-3(6)1-2-4(7)8/h2-3,6-9,12-13,17,25H,1,4-5,10-11,14-16H2,(H,27,28);1-2H,(H,5,6)(H,7,8)/b9-6+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid?
(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid has a molecular weight of 515.01 g/mol, XLogP of 4.69, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid is sourced from PubChem (CID 174189980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).