(2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane

C30H33ClF3NO5 — CID 142868873

About (2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane

(2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane (PubChem CID 142868873) has the molecular formula C30H33ClF3NO5 and a molecular weight of 580.04 g/mol. Its IUPAC name is (2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane.

Molecular Properties

• Compound Name: (2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane
• PubChem CID: 142868873
• Molecular Formula: C30H33ClF3NO5
• Molecular Weight: 580.04 g/mol
• Exact Mass: 579.20
• IUPAC Name: (2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane
• SMILES: C=C(Cl)/C=C\C(=C)C(=O)c1c(C)n(-c2cccc(O[C@H](C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc12.CC.CC
• InChI: InChI=1S/C26H21ClF3NO5.2C2H6/c1-14(8-9-15(2)27)24(32)23-16(3)31(18-6-5-7-19(12-18)35-17(4)25(33)34)22-13-20(10-11-21(22)23)36-26(28,29)30;2*1-2/h5-13,17H,1-2H2,3-4H3,(H,33,34);2*1-2H3/b9-8-;;/t17-;;/m1../s1
• InChIKey: JSPJWBNRRMVHGN-VXWMMWJDSA-N
• XLogP: 8.79
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.04
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane?

The IUPAC name of (2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane (CID 142868873) is (2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane.

What is the SMILES notation for (2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane?

The canonical SMILES for (2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane is C=C(Cl)/C=C\C(=C)C(=O)c1c(C)n(-c2cccc(O[C@H](C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc12.CC.CC.

What is the InChIKey of (2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane?

The InChIKey is JSPJWBNRRMVHGN-VXWMMWJDSA-N. The full InChI is InChI=1S/C26H21ClF3NO5.2C2H6/c1-14(8-9-15(2)27)24(32)23-16(3)31(18-6-5-7-19(12-18)35-17(4)25(33)34)22-13-20(10-11-21(22)23)36-26(28,29)30;2*1-2/h5-13,17H,1-2H2,3-4H3,(H,33,34);2*1-2H3/b9-8-;;/t17-;;/m1../s1.

What are the key properties of (2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane?

(2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane has a molecular weight of 580.04 g/mol, XLogP of 8.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane is sourced from PubChem (CID 142868873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).