ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate

C29H34O3 — CID 69071707

About ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate

ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate (PubChem CID 69071707) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate
• PubChem CID: 69071707
• Molecular Formula: C29H34O3
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.25
• IUPAC Name: ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)C=Cc1cccc(C#Cc2cc(C(C)C)c3c(c2)C(C)(C)CC(C)(C)O3)c1
• InChI: InChI=1S/C29H34O3/c1-8-31-26(30)15-14-22-11-9-10-21(16-22)12-13-23-17-24(20(2)3)27-25(18-23)28(4,5)19-29(6,7)32-27/h9-11,14-18,20H,8,19H2,1-7H3
• InChIKey: XHEQVHPHSNNRMH-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate?

The IUPAC name of ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate (CID 69071707) is ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cccc(C#Cc2cc(C(C)C)c3c(c2)C(C)(C)CC(C)(C)O3)c1.

What is the InChIKey of ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate?

The InChIKey is XHEQVHPHSNNRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3/c1-8-31-26(30)15-14-22-11-9-10-21(16-22)12-13-23-17-24(20(2)3)27-25(18-23)28(4,5)19-29(6,7)32-27/h9-11,14-18,20H,8,19H2,1-7H3.

What are the key properties of ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate?

ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate has a molecular weight of 430.59 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate is sourced from PubChem (CID 69071707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).