N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide

C28H31N3O5 — CID 55591842

About N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide

N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 55591842) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 55591842
• Molecular Formula: C28H31N3O5
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.23
• IUPAC Name: N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
• SMILES: COc1cc(/C=C/C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C28H31N3O5/c1-17(21-9-11-23(12-10-21)30-28(33)22-7-8-22)29-27(32)14-6-20-5-13-25(26(15-20)34-4)35-16-24-18(2)31-36-19(24)3/h5-6,9-15,17,22H,7-8,16H2,1-4H3,(H,29,32)(H,30,33)/b14-6+
• InChIKey: MPVOXRREGYVKNF-MKMNVTDBSA-N
• XLogP: 5.12
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
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 N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide (CID 55591842) is N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide is COc1cc(/C=C/C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)ccc1OCc1c(C)noc1C.

What is the InChIKey of N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?

The InChIKey is MPVOXRREGYVKNF-MKMNVTDBSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-17(21-9-11-23(12-10-21)30-28(33)22-7-8-22)29-27(32)14-6-20-5-13-25(26(15-20)34-4)35-16-24-18(2)31-36-19(24)3/h5-6,9-15,17,22H,7-8,16H2,1-4H3,(H,29,32)(H,30,33)/b14-6+.

What are the key properties of N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?

N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 489.57 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 55591842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).