1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea

C27H28F3N3O3 — CID 95369246

About 1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea

1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 95369246) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 95369246
• Molecular Formula: C27H28F3N3O3
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.21
• IUPAC Name: 1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CCc1c/c(=N/NC(=O)Nc2cccc(C(F)(F)F)c2)oc2cc3c(cc12)CCC1(CCCCC1)O3
• InChI: InChI=1S/C27H28F3N3O3/c1-2-17-14-24(32-33-25(34)31-20-8-6-7-19(15-20)27(28,29)30)35-23-16-22-18(13-21(17)23)9-12-26(36-22)10-4-3-5-11-26/h6-8,13-16H,2-5,9-12H2,1H3,(H2,31,33,34)/b32-24-
• InChIKey: VQWFQZJOVKPGLB-TZHWMEPESA-N
• XLogP: 6.68
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea (CID 95369246) is 1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea is CCc1c/c(=N/NC(=O)Nc2cccc(C(F)(F)F)c2)oc2cc3c(cc12)CCC1(CCCCC1)O3.

What is the InChIKey of 1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is VQWFQZJOVKPGLB-TZHWMEPESA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-2-17-14-24(32-33-25(34)31-20-8-6-7-19(15-20)27(28,29)30)35-23-16-22-18(13-21(17)23)9-12-26(36-22)10-4-3-5-11-26/h6-8,13-16H,2-5,9-12H2,1H3,(H2,31,33,34)/b32-24-.

What are the key properties of 1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea?

1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 499.53 g/mol, XLogP of 6.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 95369246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).