(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol

C21H31NO7 — CID 158038084

IUPAC(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol
SMILESC=CCOCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H27NO3.C4H4O4/c1-4-10-20-11-9-15-5-7-17(8-6-15)21-13-16(19)12-18-14(2)3;5-3(6)1-2-4(7)8/h4-8,14,16,18-19H,1,9-13H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVRKICVWVOYWBEQ-BTJKTKAUSA-N
MW409.48 g/mol
LogP1.88
Rot. Bonds13

About (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol

(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol (PubChem CID 158038084) has the molecular formula C21H31NO7 and a molecular weight of 409.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol
PubChem CID158038084
Molecular FormulaC21H31NO7
Molecular Weight409.48 g/mol
Exact Mass409.21
IUPAC Name(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol
SMILESC=CCOCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H27NO3.C4H4O4/c1-4-10-20-11-9-15-5-7-17(8-6-15)21-13-16(19)12-18-14(2)3;5-3(6)1-2-4(7)8/h4-8,14,16,18-19H,1,9-13H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVRKICVWVOYWBEQ-BTJKTKAUSA-N
XLogP1.88
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 170341079
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
(Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane
CID 160599474
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552
2,3-dihydroxybutanedioic acid;bis((2R)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
CID 90661400
1-(propan-2-ylamino)-3-[4-[2-(2-propan-2-yloxyethoxy)ethyl]phenoxy]propan-2-ol
CID 4713278
1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 3086127
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;propanoic acid
CID 170341089
(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol
CID 58583048
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol (CID 158038084) is (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol is C=CCOCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol?
The InChIKey is VRKICVWVOYWBEQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H27NO3.C4H4O4/c1-4-10-20-11-9-15-5-7-17(8-6-15)21-13-16(19)12-18-14(2)3;5-3(6)1-2-4(7)8/h4-8,14,16,18-19H,1,9-13H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol?
(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol has a molecular weight of 409.48 g/mol, XLogP of 1.88, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 158038084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).