ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate

C20H23NO6 — CID 141448114

IUPACethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(Nc2ccc(OC)cc2)C(=C=O)OC)CCCC1=C=O
InChIInChI=1S/C20H23NO6/c1-4-27-19(24)20(11-5-6-14(20)12-22)18(17(13-23)26-3)21-15-7-9-16(25-2)10-8-15/h7-10,18,21H,4-6,11H2,1-3H3
InChIKeyKAFSWSXPYUCOHD-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.33
Rot. Bonds8

About ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate

ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate (PubChem CID 141448114) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
PubChem CID141448114
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Nameethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(Nc2ccc(OC)cc2)C(=C=O)OC)CCCC1=C=O
InChIInChI=1S/C20H23NO6/c1-4-27-19(24)20(11-5-6-14(20)12-22)18(17(13-23)26-3)21-15-7-9-16(25-2)10-8-15/h7-10,18,21H,4-6,11H2,1-3H3
InChIKeyKAFSWSXPYUCOHD-UHFFFAOYSA-N
XLogP2.33
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
CID 141448158
ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
CID 141448113
ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
CID 72793486
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 134963299
ethyl 4-(1-hydroxycyclopentyl)-2-(4-methoxyanilino)-4-oxobutanoate
CID 155929484
ethyl 3-(4-methoxyanilino)-1,1-dioxothiolane-3-carboxylate
CID 63166073
ethyl 1-[(4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 11962061
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate (CID 141448114) is ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate is CCOC(=O)C1(C(Nc2ccc(OC)cc2)C(=C=O)OC)CCCC1=C=O.
What is the InChIKey of ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate?
The InChIKey is KAFSWSXPYUCOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-4-27-19(24)20(11-5-6-14(20)12-22)18(17(13-23)26-3)21-15-7-9-16(25-2)10-8-15/h7-10,18,21H,4-6,11H2,1-3H3.
What are the key properties of ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate?
ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate is sourced from PubChem (CID 141448114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).