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

C21H30ClNO5 — CID 67945534

IUPAC(Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol
SMILESCN(C)C(CC(C)(C)O)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H26ClNO.C4H4O4/c1-16(2,20)12-15(19(3)4)17(10-5-11-17)13-6-8-14(18)9-7-13;5-3(6)1-2-4(7)8/h6-9,15,20H,5,10-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCNBBHSFSBFAKLC-BTJKTKAUSA-N
MW411.93 g/mol
LogP3.56
Rot. Bonds7

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

(Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol (PubChem CID 67945534) has the molecular formula C21H30ClNO5 and a molecular weight of 411.93 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol
PubChem CID67945534
Molecular FormulaC21H30ClNO5
Molecular Weight411.93 g/mol
Exact Mass411.18
IUPAC Name(Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol
SMILESCN(C)C(CC(C)(C)O)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H26ClNO.C4H4O4/c1-16(2,20)12-15(19(3)4)17(10-5-11-17)13-6-8-14(18)9-7-13;5-3(6)1-2-4(7)8/h6-9,15,20H,5,10-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCNBBHSFSBFAKLC-BTJKTKAUSA-N
XLogP3.56
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.56
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;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol (CID 67945534) is (Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol is CN(C)C(CC(C)(C)O)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol?
The InChIKey is CNBBHSFSBFAKLC-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H26ClNO.C4H4O4/c1-16(2,20)12-15(19(3)4)17(10-5-11-17)13-6-8-14(18)9-7-13;5-3(6)1-2-4(7)8/h6-9,15,20H,5,10-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol?
(Z)-but-2-enedioic acid;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol has a molecular weight of 411.93 g/mol, XLogP of 3.56, 7 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;4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-ol is sourced from PubChem (CID 67945534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).