(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)

C42H66N2O12 — CID 6446626

IUPAC(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
SMILESCC(C)(C)NCC(O)COc1ccc(OCCOCC2CC2)cc1.CC(C)(C)NCC(O)COc1ccc(OCCOCC2CC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C19H31NO4.C4H4O4/c2*1-19(2,3)20-12-16(21)14-24-18-8-6-17(7-9-18)23-11-10-22-13-15-4-5-15;5-3(6)1-2-4(7)8/h2*6-9,15-16,20-21H,4-5,10-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeySTAGOOBVVAYPOT-WXXKFALUSA-N
MW790.99 g/mol
LogP4.95
Rot. Bonds24

About (E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)

(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol) (PubChem CID 6446626) has the molecular formula C42H66N2O12 and a molecular weight of 790.99 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
PubChem CID6446626
Molecular FormulaC42H66N2O12
Molecular Weight790.99 g/mol
Exact Mass790.46
IUPAC Name(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
SMILESCC(C)(C)NCC(O)COc1ccc(OCCOCC2CC2)cc1.CC(C)(C)NCC(O)COc1ccc(OCCOCC2CC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C19H31NO4.C4H4O4/c2*1-19(2,3)20-12-16(21)14-24-18-8-6-17(7-9-18)23-11-10-22-13-15-4-5-15;5-3(6)1-2-4(7)8/h2*6-9,15-16,20-21H,4-5,10-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeySTAGOOBVVAYPOT-WXXKFALUSA-N
XLogP4.95
TPSA194.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.99
LogP ≤ 54.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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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Related Compounds

(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941090
acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 170341079
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 86308160
(E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one
CID 24835399
(3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid
CID 88683858
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;propanoic acid
CID 170341089
1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 12005829
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol
CID 20840735

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)?
The IUPAC name of (E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol) (CID 6446626) is (E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol) is CC(C)(C)NCC(O)COc1ccc(OCCOCC2CC2)cc1.CC(C)(C)NCC(O)COc1ccc(OCCOCC2CC2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)?
The InChIKey is STAGOOBVVAYPOT-WXXKFALUSA-N. The full InChI is InChI=1S/2C19H31NO4.C4H4O4/c2*1-19(2,3)20-12-16(21)14-24-18-8-6-17(7-9-18)23-11-10-22-13-15-4-5-15;5-3(6)1-2-4(7)8/h2*6-9,15-16,20-21H,4-5,10-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)?
(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol) has a molecular weight of 790.99 g/mol, XLogP of 4.95, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol) is sourced from PubChem (CID 6446626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).