(Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid

C28H29NO5 — CID 68960034

About (Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid

(Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid (PubChem CID 68960034) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is (Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid
• PubChem CID: 68960034
• Molecular Formula: C28H29NO5
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.20
• IUPAC Name: (Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid
• SMILES: CCO/C(=C\c1ccc(-c2cccc(CNCC(=O)c3ccc(OC)cc3)c2)c(C)c1)C(=O)O
• InChI: InChI=1S/C28H29NO5/c1-4-34-27(28(31)32)16-20-8-13-25(19(2)14-20)23-7-5-6-21(15-23)17-29-18-26(30)22-9-11-24(33-3)12-10-22/h5-16,29H,4,17-18H2,1-3H3,(H,31,32)/b27-16-
• InChIKey: IJKBUKKPCDTXPP-YUMHPJSZSA-N
• XLogP: 5.11
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid?

The IUPAC name of (Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid (CID 68960034) is (Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid is CCO/C(=C\c1ccc(-c2cccc(CNCC(=O)c3ccc(OC)cc3)c2)c(C)c1)C(=O)O.

What is the InChIKey of (Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid?

The InChIKey is IJKBUKKPCDTXPP-YUMHPJSZSA-N. The full InChI is InChI=1S/C28H29NO5/c1-4-34-27(28(31)32)16-20-8-13-25(19(2)14-20)23-7-5-6-21(15-23)17-29-18-26(30)22-9-11-24(33-3)12-10-22/h5-16,29H,4,17-18H2,1-3H3,(H,31,32)/b27-16-.

What are the key properties of (Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid?

(Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 459.54 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-ethoxy-3-[4-[3-[[[2-(4-methoxyphenyl)-2-oxoethyl]amino]methyl]phenyl]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 68960034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).