but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine

C23H23ClN2O5 — CID 66694743

IUPACbut-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19ClN2O.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyOOHVXDUNWCMZCI-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.90
Rot. Bonds3

About but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine

but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine (PubChem CID 66694743) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine
PubChem CID66694743
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Namebut-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19ClN2O.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyOOHVXDUNWCMZCI-UHFFFAOYSA-N
XLogP3.90
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 6434553
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid
CID 67980037
bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine
CID 6434358
3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid
CID 59800201
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine
CID 129290618
bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid
CID 173328600
7-benzyl-3-chloro-6-(4-methylpiperazin-1-yl)indolo[3,2-b][1,5]benzoxazepine;(E)-but-2-enedioic acid
CID 21446958
benzo[b][1]benzoxepine-5-carboxylic acid
CID 101334283
1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine
CID 10016815
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile
CID 70626988
bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid
CID 173328589

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine?
The IUPAC name of but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine (CID 66694743) is but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine?
The canonical SMILES for but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine is CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine?
The InChIKey is OOHVXDUNWCMZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine?
but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine has a molecular weight of 442.90 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 66694743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).