(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid

C29H20F6O4 — CID 155168308

About (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 155168308) has the molecular formula C29H20F6O4 and a molecular weight of 546.46 g/mol. Its IUPAC name is (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid
• PubChem CID: 155168308
• Molecular Formula: C29H20F6O4
• Molecular Weight: 546.46 g/mol
• Exact Mass: 546.13
• IUPAC Name: (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(COc2ccc3c(c2)CCC(=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
• InChI: InChI=1S/C29H20F6O4/c30-28(31,32)22-12-19(13-23(15-22)29(33,34)35)11-21-7-6-20-14-24(8-9-25(20)27(21)38)39-16-18-3-1-17(2-4-18)5-10-26(36)37/h1-5,8-15H,6-7,16H2,(H,36,37)/b10-5+,21-11?
• InChIKey: FVHZTBIWMFCFKQ-YPSYGHKOSA-N
• XLogP: 7.61
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid (CID 155168308) is (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(COc2ccc3c(c2)CCC(=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1.

What is the InChIKey of (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid?

The InChIKey is FVHZTBIWMFCFKQ-YPSYGHKOSA-N. The full InChI is InChI=1S/C29H20F6O4/c30-28(31,32)22-12-19(13-23(15-22)29(33,34)35)11-21-7-6-20-14-24(8-9-25(20)27(21)38)39-16-18-3-1-17(2-4-18)5-10-26(36)37/h1-5,8-15H,6-7,16H2,(H,36,37)/b10-5+,21-11?.

What are the key properties of (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 546.46 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155168308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).