(E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

C27H21Cl3N2O5 — CID 130307003

About (E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

(E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (PubChem CID 130307003) has the molecular formula C27H21Cl3N2O5 and a molecular weight of 559.83 g/mol. Its IUPAC name is (E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• PubChem CID: 130307003
• Molecular Formula: C27H21Cl3N2O5
• Molecular Weight: 559.83 g/mol
• Exact Mass: 558.05
• IUPAC Name: (E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• SMILES: COC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CCC1
• InChI: InChI=1S/C27H21Cl3N2O5/c1-14-13-32(19-6-3-5-15(21(14)19)7-8-20(33)34)26(35)23-24(22-17(29)11-16(28)12-18(22)30)31-37-25(23)27(36-2)9-4-10-27/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,33,34)/b8-7+
• InChIKey: HOVOVARKDAICLH-BQYQJAHWSA-N
• XLogP: 7.38
• TPSA: 94.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.83
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (CID 130307003) is (E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is COC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CCC1.

What is the InChIKey of (E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The InChIKey is HOVOVARKDAICLH-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H21Cl3N2O5/c1-14-13-32(19-6-3-5-15(21(14)19)7-8-20(33)34)26(35)23-24(22-17(29)11-16(28)12-18(22)30)31-37-25(23)27(36-2)9-4-10-27/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,33,34)/b8-7+.

What are the key properties of (E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

(E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid has a molecular weight of 559.83 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[5-(1-methoxycyclobutyl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).