tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate

C31H33ClN4O5 — CID 142829833

IUPACtert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate
SMILES[H]/N=C/C(=C(/Oc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccc(Cl)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H33ClN4O5/c1-31(2,3)41-30(39)36-18-16-35(17-19-36)27(20-33)28(29(38)34-24-10-8-23(32)9-11-24)40-26-14-6-22(7-15-26)21-4-12-25(37)13-5-21/h4-15,20,33,37H,16-19H2,1-3H3,(H,34,38)/b28-27-,33-20+
InChIKeyZZYLTRRMDKFFDR-CQEZMUKXSA-N
MW577.08 g/mol
LogP6.14
Rot. Bonds7

About tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate (PubChem CID 142829833) has the molecular formula C31H33ClN4O5 and a molecular weight of 577.08 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate
PubChem CID142829833
Molecular FormulaC31H33ClN4O5
Molecular Weight577.08 g/mol
Exact Mass576.21
IUPAC Nametert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate
SMILES[H]/N=C/C(=C(/Oc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccc(Cl)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H33ClN4O5/c1-31(2,3)41-30(39)36-18-16-35(17-19-36)27(20-33)28(29(38)34-24-10-8-23(32)9-11-24)40-26-14-6-22(7-15-26)21-4-12-25(37)13-5-21/h4-15,20,33,37H,16-19H2,1-3H3,(H,34,38)/b28-27-,33-20+
InChIKeyZZYLTRRMDKFFDR-CQEZMUKXSA-N
XLogP6.14
TPSA115.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide
CID 142829904
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-morpholin-4-ylbut-2-enamide
CID 142829790
(Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide
CID 142829841
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
tert-butyl 4-[2-(4-chlorophenoxy)propanoyl]piperazine-1-carboxylate
CID 42930469
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate
CID 142599106
tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
CID 110312073
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
tert-butyl (3S,4Z)-4-[3-[4-[[3-(4-chlorophenyl)-2-iminopropanoyl]amino]phenyl]-2-oxopropylidene]-3-methylazepane-1-carboxylate
CID 166706507
tert-butyl 4-[5-[[2-[2-(5-chloropyrimidin-2-yl)hydrazinyl]-2-oxoacetyl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 167865195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate (CID 142829833) is tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate is [H]/N=C/C(=C(/Oc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccc(Cl)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate?
The InChIKey is ZZYLTRRMDKFFDR-CQEZMUKXSA-N. The full InChI is InChI=1S/C31H33ClN4O5/c1-31(2,3)41-30(39)36-18-16-35(17-19-36)27(20-33)28(29(38)34-24-10-8-23(32)9-11-24)40-26-14-6-22(7-15-26)21-4-12-25(37)13-5-21/h4-15,20,33,37H,16-19H2,1-3H3,(H,34,38)/b28-27-,33-20+.
What are the key properties of tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate has a molecular weight of 577.08 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142829833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).