(2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid

C28H21Cl2FN2O5 — CID 130306981

About (2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid

(2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid (PubChem CID 130306981) has the molecular formula C28H21Cl2FN2O5 and a molecular weight of 555.39 g/mol. Its IUPAC name is (2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid.

Molecular Properties

• Compound Name: (2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid
• PubChem CID: 130306981
• Molecular Formula: C28H21Cl2FN2O5
• Molecular Weight: 555.39 g/mol
• Exact Mass: 554.08
• IUPAC Name: (2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid
• SMILES: COC1(c2onc(-c3c(F)cc(Cl)cc3Cl)c2C(=O)n2cc3c4c(cccc42)/C(=C/C(=O)O)CC3)CCC1
• InChI: InChI=1S/C28H21Cl2FN2O5/c1-37-28(8-3-9-28)26-24(25(32-38-26)23-18(30)11-16(29)12-19(23)31)27(36)33-13-15-7-6-14(10-21(34)35)17-4-2-5-20(33)22(15)17/h2,4-5,10-13H,3,6-9H2,1H3,(H,34,35)/b14-10+
• InChIKey: KXHHUBQLBSPFKX-GXDHUFHOSA-N
• XLogP: 6.87
• TPSA: 94.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.39
LogP ≤ 5	6.87
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 (2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid?

The IUPAC name of (2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid (CID 130306981) is (2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid.

What is the SMILES notation for (2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid?

The canonical SMILES for (2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid is COC1(c2onc(-c3c(F)cc(Cl)cc3Cl)c2C(=O)n2cc3c4c(cccc42)/C(=C/C(=O)O)CC3)CCC1.

What is the InChIKey of (2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid?

The InChIKey is KXHHUBQLBSPFKX-GXDHUFHOSA-N. The full InChI is InChI=1S/C28H21Cl2FN2O5/c1-37-28(8-3-9-28)26-24(25(32-38-26)23-18(30)11-16(29)12-19(23)31)27(36)33-13-15-7-6-14(10-21(34)35)17-4-2-5-20(33)22(15)17/h2,4-5,10-13H,3,6-9H2,1H3,(H,34,35)/b14-10+.

What are the key properties of (2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid?

(2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid has a molecular weight of 555.39 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[1-[3-(2,4-dichloro-6-fluorophenyl)-5-(1-methoxycyclobutyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid is sourced from PubChem (CID 130306981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).