(Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid

C30H41NO8 — CID 19957659

About (Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid

(Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid (PubChem CID 19957659) has the molecular formula C30H41NO8 and a molecular weight of 543.66 g/mol. Its IUPAC name is (Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid.

Molecular Properties

• Compound Name: (Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid
• PubChem CID: 19957659
• Molecular Formula: C30H41NO8
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.28
• IUPAC Name: (Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid
• SMILES: CCCOc1c(C)c(C)c(O)c(C)c1CN(C)CC(Oc1cc(C)c(O)cc1C(C)C)/C(=C/C(=O)O)C(=O)O
• InChI: InChI=1S/C30H41NO8/c1-9-10-38-29-19(6)18(5)28(35)20(7)23(29)14-31(8)15-26(22(30(36)37)13-27(33)34)39-25-11-17(4)24(32)12-21(25)16(2)3/h11-13,16,26,32,35H,9-10,14-15H2,1-8H3,(H,33,34)(H,36,37)/b22-13-
• InChIKey: MRTFETUGDZTNPG-XKZIYDEJSA-N
• XLogP: 5.22
• TPSA: 136.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid?

The IUPAC name of (Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid (CID 19957659) is (Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid.

What is the SMILES notation for (Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid?

The canonical SMILES for (Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid is CCCOc1c(C)c(C)c(O)c(C)c1CN(C)CC(Oc1cc(C)c(O)cc1C(C)C)/C(=C/C(=O)O)C(=O)O.

What is the InChIKey of (Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid?

The InChIKey is MRTFETUGDZTNPG-XKZIYDEJSA-N. The full InChI is InChI=1S/C30H41NO8/c1-9-10-38-29-19(6)18(5)28(35)20(7)23(29)14-31(8)15-26(22(30(36)37)13-27(33)34)39-25-11-17(4)24(32)12-21(25)16(2)3/h11-13,16,26,32,35H,9-10,14-15H2,1-8H3,(H,33,34)(H,36,37)/b22-13-.

What are the key properties of (Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid?

(Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid has a molecular weight of 543.66 g/mol, XLogP of 5.22, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[1-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)-2-[(3-hydroxy-2,4,5-trimethyl-6-propoxyphenyl)methyl-methylamino]ethyl]but-2-enedioic acid is sourced from PubChem (CID 19957659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).