(E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol

C18H26ClNO5 — CID 169442940

IUPAC(E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol
SMILESCCC(O)(CCN(C)C)Cc1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H22ClNO.C4H4O4/c1-4-14(17,9-10-16(2)3)11-12-5-7-13(15)8-6-12;5-3(6)1-2-4(7)8/h5-8,17H,4,9-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWBJRYTXJIUVHEP-WLHGVMLRSA-N
MW371.86 g/mol
LogP2.69
Rot. Bonds8

About (E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol

(E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol (PubChem CID 169442940) has the molecular formula C18H26ClNO5 and a molecular weight of 371.86 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol
PubChem CID169442940
Molecular FormulaC18H26ClNO5
Molecular Weight371.86 g/mol
Exact Mass371.15
IUPAC Name(E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol
SMILESCCC(O)(CCN(C)C)Cc1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H22ClNO.C4H4O4/c1-4-14(17,9-10-16(2)3)11-12-5-7-13(15)8-6-12;5-3(6)1-2-4(7)8/h5-8,17H,4,9-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWBJRYTXJIUVHEP-WLHGVMLRSA-N
XLogP2.69
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol?
The IUPAC name of (E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol (CID 169442940) is (E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol?
The canonical SMILES for (E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol is CCC(O)(CCN(C)C)Cc1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol?
The InChIKey is WBJRYTXJIUVHEP-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H22ClNO.C4H4O4/c1-4-14(17,9-10-16(2)3)11-12-5-7-13(15)8-6-12;5-3(6)1-2-4(7)8/h5-8,17H,4,9-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol?
(E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol has a molecular weight of 371.86 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[(4-chlorophenyl)methyl]-1-(dimethylamino)pentan-3-ol is sourced from PubChem (CID 169442940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).