(Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal

C₃₃H₄₄N₂O₃ — CID 177410806

About (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal

(Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal (PubChem CID 177410806) has the molecular formula C₃₃H₄₄N₂O₃ and a molecular weight of 516.73 g/mol. Its IUPAC name is (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal.

Molecular Properties

• Compound Name: (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal
• PubChem CID: 177410806
• Molecular Formula: C₃₃H₄₄N₂O₃
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.34
• IUPAC Name: (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal
• SMILES: CN(C)/C=C(\C=O)c1cc(C(C)(C)C)cc2c1Oc1c(/C(C=O)=C\N(C)C)cc(C(C)(C)C)cc1C2(C)C
• InChI: InChI=1S/C33H44N2O3/c1-31(2,3)23-13-25(21(19-36)17-34(9)10)29-27(15-23)33(7,8)28-16-24(32(4,5)6)14-26(30(28)38-29)22(20-37)18-35(11)12/h13-20H,1-12H3/b21-17-,22-18+
• InChIKey: HPGWTKDXDZGTBI-QGFZOGOGSA-N
• XLogP: 6.92
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal?

The IUPAC name of (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal (CID 177410806) is (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal.

What is the SMILES notation for (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal?

The canonical SMILES for (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal is CN(C)/C=C(\C=O)c1cc(C(C)(C)C)cc2c1Oc1c(/C(C=O)=C\N(C)C)cc(C(C)(C)C)cc1C2(C)C.

What is the InChIKey of (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal?

The InChIKey is HPGWTKDXDZGTBI-QGFZOGOGSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-31(2,3)23-13-25(21(19-36)17-34(9)10)29-27(15-23)33(7,8)28-16-24(32(4,5)6)14-26(30(28)38-29)22(20-37)18-35(11)12/h13-20H,1-12H3/b21-17-,22-18+.

What are the key properties of (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal?

(Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal has a molecular weight of 516.73 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal is sourced from PubChem (CID 177410806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177410806 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.