ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate

C24H22N2O5 — CID 108757090

IUPACethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)/C(=C\c2ccccc2)c2ccccc2)c1C(N)=O
InChIInChI=1S/C24H22N2O5/c1-3-30-24(29)19-15(2)31-23(20(19)21(25)27)26-22(28)18(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16/h4-14H,3H2,1-2H3,(H2,25,27)(H,26,28)/b18-14-
InChIKeyOQJYCZDCDAPSGX-JXAWBTAJSA-N
MW418.45 g/mol
LogP4.04
Rot. Bonds7

About ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate

ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate (PubChem CID 108757090) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate
PubChem CID108757090
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Nameethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)/C(=C\c2ccccc2)c2ccccc2)c1C(N)=O
InChIInChI=1S/C24H22N2O5/c1-3-30-24(29)19-15(2)31-23(20(19)21(25)27)26-22(28)18(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16/h4-14H,3H2,1-2H3,(H2,25,27)(H,26,28)/b18-14-
InChIKeyOQJYCZDCDAPSGX-JXAWBTAJSA-N
XLogP4.04
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2'-[(2,5-Dimethyl-3,4-furandiyl)bis(carbonylimino-4,1-phenylene)]diacetic acid
CID 1264004
Diethyl 2-[(4-fluorophenyl)carbamoylamino]-5-methylfuran-3,4-dicarboxylate
CID 3974895
Dimethyl 2-(cyclohexylamino)-5-(4-fluorophenyl)furan-3,4-dicarboxylate
CID 12995889
Dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate
CID 102155952
4-acetyl-2-(N-benzylamino)-5-methyl-3-phenylfuran
CID 15322817
2-Amino-4,5-diphenylfuran-3-carboxylic acid
CID 83447746
Ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
CID 143598287
Ethyl 2-amino-4,5-diphenylfuran-3-carboxylate
CID 4738025
2-(Cyclohexylamino)-6-methyl-3-phenylfuro[3,2-c]pyran-4-one
CID 12024772
Dimethyl 2-phenyl-5-pyrrolidin-1-ylfuran-3,4-dicarboxylate
CID 12440731
Dimethyl 2-(cyclohexylamino)-5-phenylfuran-3,4-dicarboxylate
CID 15506553
3,4-Dimethyl 2-(cyclohexylamino)-5-(1-naphthalenyl)-3,4-furandicarboxylate
CID 15506554

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate (CID 108757090) is ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)/C(=C\c2ccccc2)c2ccccc2)c1C(N)=O.
What is the InChIKey of ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate?
The InChIKey is OQJYCZDCDAPSGX-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-3-30-24(29)19-15(2)31-23(20(19)21(25)27)26-22(28)18(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16/h4-14H,3H2,1-2H3,(H2,25,27)(H,26,28)/b18-14-.
What are the key properties of ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate?
ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108757090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).