tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate

C30H30O5 — CID 75253352

About tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate

tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate (PubChem CID 75253352) has the molecular formula C30H30O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate
• PubChem CID: 75253352
• Molecular Formula: C30H30O5
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.21
• IUPAC Name: tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate
• SMILES: COc1ccc2c(c1)OC(=O)C(c1ccccc1)C2Cc1ccc(C=CC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H30O5/c1-30(2,3)35-27(31)17-14-20-10-12-21(13-11-20)18-25-24-16-15-23(33-4)19-26(24)34-29(32)28(25)22-8-6-5-7-9-22/h5-17,19,25,28H,18H2,1-4H3
• InChIKey: NFXZZWVVJXJRMK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate?

The IUPAC name of tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate (CID 75253352) is tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate.

What is the SMILES notation for tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate?

The canonical SMILES for tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate is COc1ccc2c(c1)OC(=O)C(c1ccccc1)C2Cc1ccc(C=CC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate?

The InChIKey is NFXZZWVVJXJRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O5/c1-30(2,3)35-27(31)17-14-20-10-12-21(13-11-20)18-25-24-16-15-23(33-4)19-26(24)34-29(32)28(25)22-8-6-5-7-9-22/h5-17,19,25,28H,18H2,1-4H3.

What are the key properties of tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate?

tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate has a molecular weight of 470.57 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 75253352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).