(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol

C23H34ClNO5 — CID 67945554

IUPAC(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol
SMILESCCC(O)(CC)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H30ClNO.C4H4O4/c1-5-18(22,6-2)14-17(21(3)4)19(12-7-13-19)15-8-10-16(20)11-9-15;5-3(6)1-2-4(7)8/h8-11,17,22H,5-7,12-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKZJUFKYOPDHPRN-BTJKTKAUSA-N
MW439.98 g/mol
LogP4.34
Rot. Bonds9

About (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol

(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol (PubChem CID 67945554) has the molecular formula C23H34ClNO5 and a molecular weight of 439.98 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol
PubChem CID67945554
Molecular FormulaC23H34ClNO5
Molecular Weight439.98 g/mol
Exact Mass439.21
IUPAC Name(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol
SMILESCCC(O)(CC)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H30ClNO.C4H4O4/c1-5-18(22,6-2)14-17(21(3)4)19(12-7-13-19)15-8-10-16(20)11-9-15;5-3(6)1-2-4(7)8/h8-11,17,22H,5-7,12-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKZJUFKYOPDHPRN-BTJKTKAUSA-N
XLogP4.34
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 54.34
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 (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol (CID 67945554) is (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol is CCC(O)(CC)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol?
The InChIKey is KZJUFKYOPDHPRN-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H30ClNO.C4H4O4/c1-5-18(22,6-2)14-17(21(3)4)19(12-7-13-19)15-8-10-16(20)11-9-15;5-3(6)1-2-4(7)8/h8-11,17,22H,5-7,12-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol?
(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol has a molecular weight of 439.98 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-ol is sourced from PubChem (CID 67945554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).