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

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

ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate (PubChem CID 55766582) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name	ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
PubChem CID	55766582
Molecular Formula	C25H32N2O6
Molecular Weight	456.54 g/mol
Exact Mass	456.23
IUPAC Name	ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
SMILES	CCOC(=O)C1(NC(=O)/C=C/c2ccc(OCc3c(C)noc3C)c(OC)c2)CCCCC1
InChI	InChI=1S/C25H32N2O6/c1-5-31-24(29)25(13-7-6-8-14-25)26-23(28)12-10-19-9-11-21(22(15-19)30-4)32-16-20-17(2)27-33-18(20)3/h9-12,15H,5-8,13-14,16H2,1-4H3,(H,26,28)/b12-10+
InChIKey	KIDSCWCLXOIDOH-ZRDIBKRKSA-N
XLogP	4.27
TPSA	99.89 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate (CID 55766582) is ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)/C=C/c2ccc(OCc3c(C)noc3C)c(OC)c2)CCCCC1.

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

The InChIKey is KIDSCWCLXOIDOH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-5-31-24(29)25(13-7-6-8-14-25)26-23(28)12-10-19-9-11-21(22(15-19)30-4)32-16-20-17(2)27-33-18(20)3/h9-12,15H,5-8,13-14,16H2,1-4H3,(H,26,28)/b12-10+.

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

ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 55766582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).