methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate

C18H18ClNO5 — CID 134921442

IUPACmethyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate
SMILESCOC(=O)/C=C1\OC(N(C)C)=CC(c2ccc(Cl)cc2)=C1C(=O)OC
InChIInChI=1S/C18H18ClNO5/c1-20(2)15-9-13(11-5-7-12(19)8-6-11)17(18(22)24-4)14(25-15)10-16(21)23-3/h5-10H,1-4H3/b14-10-
InChIKeyVTWUVAJIODPQTI-UVTDQMKNSA-N
MW363.80 g/mol
LogP2.76
Rot. Bonds4

About methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate

methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate (PubChem CID 134921442) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate
PubChem CID134921442
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Namemethyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate
SMILESCOC(=O)/C=C1\OC(N(C)C)=CC(c2ccc(Cl)cc2)=C1C(=O)OC
InChIInChI=1S/C18H18ClNO5/c1-20(2)15-9-13(11-5-7-12(19)8-6-11)17(18(22)24-4)14(25-15)10-16(21)23-3/h5-10H,1-4H3/b14-10-
InChIKeyVTWUVAJIODPQTI-UVTDQMKNSA-N
XLogP2.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate
CID 84817968
methyl (2E)-2-[5-(4-methoxyphenyl)-4-methyl-3-oxofuran-2-ylidene]acetate
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dimethyl 2-(4-chlorophenyl)furan-3,4-dicarboxylate
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methyl 5-(4-chlorophenyl)-1,3-oxazole-4-carboxylate
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methyl 4-(4-chlorophenyl)-1-[(Z)-dimethylaminomethylideneamino]pyrrole-2-carboxylate
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methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate
CID 117223101
dimethyl 3-(4-chlorophenyl)-13-oxa-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene-4,5-dicarboxylate
CID 46895467
methyl 2-(4-chlorophenyl)-1-benzofuran-5-carboxylate
CID 67551871
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CID 56930137

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate?
The IUPAC name of methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate (CID 134921442) is methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate.
What is the SMILES notation for methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate?
The canonical SMILES for methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate is COC(=O)/C=C1\OC(N(C)C)=CC(c2ccc(Cl)cc2)=C1C(=O)OC.
What is the InChIKey of methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate?
The InChIKey is VTWUVAJIODPQTI-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-20(2)15-9-13(11-5-7-12(19)8-6-11)17(18(22)24-4)14(25-15)10-16(21)23-3/h5-10H,1-4H3/b14-10-.
What are the key properties of methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate?
methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate has a molecular weight of 363.80 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-4-(4-chlorophenyl)-6-(dimethylamino)-2-(2-methoxy-2-oxoethylidene)pyran-3-carboxylate is sourced from PubChem (CID 134921442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).