(Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine

C23H28ClNO5 — CID 66604599

IUPAC(Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine
SMILESCC(C)c1ccc(OC(c2ccccc2)C(C)CN)c(Cl)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H24ClNO.C4H4O4/c1-13(2)16-9-10-18(17(20)11-16)22-19(14(3)12-21)15-7-5-4-6-8-15;5-3(6)1-2-4(7)8/h4-11,13-14,19H,12,21H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGIQAKDDVFCKPCK-BTJKTKAUSA-N
MW433.93 g/mol
LogP4.89
Rot. Bonds8

About (Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine

(Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine (PubChem CID 66604599) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine
PubChem CID66604599
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Name(Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine
SMILESCC(C)c1ccc(OC(c2ccccc2)C(C)CN)c(Cl)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H24ClNO.C4H4O4/c1-13(2)16-9-10-18(17(20)11-16)22-19(14(3)12-21)15-7-5-4-6-8-15;5-3(6)1-2-4(7)8/h4-11,13-14,19H,12,21H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGIQAKDDVFCKPCK-BTJKTKAUSA-N
XLogP4.89
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 54.89
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;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine (CID 66604599) is (Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine is CC(C)c1ccc(OC(c2ccccc2)C(C)CN)c(Cl)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine?
The InChIKey is GIQAKDDVFCKPCK-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H24ClNO.C4H4O4/c1-13(2)16-9-10-18(17(20)11-16)22-19(14(3)12-21)15-7-5-4-6-8-15;5-3(6)1-2-4(7)8/h4-11,13-14,19H,12,21H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine?
(Z)-but-2-enedioic acid;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine has a molecular weight of 433.93 g/mol, XLogP of 4.89, 8 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;3-(2-chloro-4-propan-2-ylphenoxy)-2-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 66604599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).