ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate

C24H21ClN2O7 — CID 108765277

IUPACethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C24H21ClN2O7/c1-4-32-24(30)21-22(16-7-9-17(25)10-8-16)27-34-23(21)26-20(29)12-6-15-5-11-18(33-14(2)28)19(13-15)31-3/h5-13H,4H2,1-3H3,(H,26,29)/b12-6+
InChIKeyGZNKBAUQMIPQAP-WUXMJOGZSA-N
MW484.89 g/mol
LogP4.76
Rot. Bonds8

About ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate

ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 108765277) has the molecular formula C24H21ClN2O7 and a molecular weight of 484.89 g/mol. Its IUPAC name is ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID108765277
Molecular FormulaC24H21ClN2O7
Molecular Weight484.89 g/mol
Exact Mass484.10
IUPAC Nameethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C24H21ClN2O7/c1-4-32-24(30)21-22(16-7-9-17(25)10-8-16)27-34-23(21)26-20(29)12-6-15-5-11-18(33-14(2)28)19(13-15)31-3/h5-13H,4H2,1-3H3,(H,26,29)/b12-6+
InChIKeyGZNKBAUQMIPQAP-WUXMJOGZSA-N
XLogP4.76
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
CID 108765260
ethyl 5-[[(E)-but-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765205
ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
CID 108763594
ethyl 3-(4-chlorophenyl)-5-(propanoylamino)-1,2-oxazole-4-carboxylate
CID 108742866
ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate
CID 108742858
ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 19184839
ethyl 3-(4-chlorophenyl)-5-(cyclopropanecarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742821
ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate
CID 70434982
ethyl 5-[(3-bromobenzoyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765237
ethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4692191
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 5190405

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate (CID 108765277) is ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is GZNKBAUQMIPQAP-WUXMJOGZSA-N. The full InChI is InChI=1S/C24H21ClN2O7/c1-4-32-24(30)21-22(16-7-9-17(25)10-8-16)27-34-23(21)26-20(29)12-6-15-5-11-18(33-14(2)28)19(13-15)31-3/h5-13H,4H2,1-3H3,(H,26,29)/b12-6+.
What are the key properties of ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 484.89 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108765277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).