(Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

C36H47NO6 — CID 90673143

IUPAC(Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1c(C(C)(C)C)cc(/C=C/c2ccc3ccccc3c2)cc1C(C)(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C32H43NO2.C4H4O4/c1-22(2)33-20-27(34)21-35-30-28(31(3,4)5)18-24(19-29(30)32(6,7)8)14-13-23-15-16-25-11-9-10-12-26(25)17-23;5-3(6)1-2-4(7)8/h9-19,22,27,33-34H,20-21H2,1-8H3;1-2H,(H,5,6)(H,7,8)/b14-13+;2-1-
InChIKeyXTOJRKZEONEHOZ-RAARAMSWSA-N
MW589.77 g/mol
LogP7.05
Rot. Bonds10

About (Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol

(Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 90673143) has the molecular formula C36H47NO6 and a molecular weight of 589.77 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID90673143
Molecular FormulaC36H47NO6
Molecular Weight589.77 g/mol
Exact Mass589.34
IUPAC Name(Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1c(C(C)(C)C)cc(/C=C/c2ccc3ccccc3c2)cc1C(C)(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C32H43NO2.C4H4O4/c1-22(2)33-20-27(34)21-35-30-28(31(3,4)5)18-24(19-29(30)32(6,7)8)14-13-23-15-16-25-11-9-10-12-26(25)17-23;5-3(6)1-2-4(7)8/h9-19,22,27,33-34H,20-21H2,1-8H3;1-2H,(H,5,6)(H,7,8)/b14-13+;2-1-
InChIKeyXTOJRKZEONEHOZ-RAARAMSWSA-N
XLogP7.05
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 57.05
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 90673143) is (Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1c(C(C)(C)C)cc(/C=C/c2ccc3ccccc3c2)cc1C(C)(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is XTOJRKZEONEHOZ-RAARAMSWSA-N. The full InChI is InChI=1S/C32H43NO2.C4H4O4/c1-22(2)33-20-27(34)21-35-30-28(31(3,4)5)18-24(19-29(30)32(6,7)8)14-13-23-15-16-25-11-9-10-12-26(25)17-23;5-3(6)1-2-4(7)8/h9-19,22,27,33-34H,20-21H2,1-8H3;1-2H,(H,5,6)(H,7,8)/b14-13+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
(Z)-but-2-enedioic acid;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 589.77 g/mol, XLogP of 7.05, 10 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;1-[2,6-ditert-butyl-4-[(E)-2-naphthalen-2-ylethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 90673143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).