(E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole

C26H30N2O7 — CID 86757059

IUPAC(E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole
SMILESCOc1ccccc1OCCCc1cccc2onc(C3CCNCC3)c12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H26N2O3.C4H4O4/c1-25-18-8-2-3-9-19(18)26-15-5-7-16-6-4-10-20-21(16)22(24-27-20)17-11-13-23-14-12-17;5-3(6)1-2-4(7)8/h2-4,6,8-10,17,23H,5,7,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXSJYVVFKRCKEFX-WLHGVMLRSA-N
MW482.53 g/mol
LogP4.03
Rot. Bonds9

About (E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole

(E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole (PubChem CID 86757059) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole
PubChem CID86757059
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name(E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole
SMILESCOc1ccccc1OCCCc1cccc2onc(C3CCNCC3)c12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H26N2O3.C4H4O4/c1-25-18-8-2-3-9-19(18)26-15-5-7-16-6-4-10-20-21(16)22(24-27-20)17-11-13-23-14-12-17;5-3(6)1-2-4(7)8/h2-4,6,8-10,17,23H,5,7,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXSJYVVFKRCKEFX-WLHGVMLRSA-N
XLogP4.03
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole?
The IUPAC name of (E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole (CID 86757059) is (E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole?
The canonical SMILES for (E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole is COc1ccccc1OCCCc1cccc2onc(C3CCNCC3)c12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole?
The InChIKey is XSJYVVFKRCKEFX-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H26N2O3.C4H4O4/c1-25-18-8-2-3-9-19(18)26-15-5-7-16-6-4-10-20-21(16)22(24-27-20)17-11-13-23-14-12-17;5-3(6)1-2-4(7)8/h2-4,6,8-10,17,23H,5,7,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole?
(E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole has a molecular weight of 482.53 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole is sourced from PubChem (CID 86757059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).