methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate

C28H25NO6 — CID 84583189

IUPACmethyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate
SMILESCCOC(=O)/C(C#N)=C1\C(=Cc2ccc(C(=O)OC)cc2)CC\C1=C\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C28H25NO6/c1-4-35-28(32)24(17-29)25-22(15-18-5-9-20(10-6-18)26(30)33-2)13-14-23(25)16-19-7-11-21(12-8-19)27(31)34-3/h5-12,15-16H,4,13-14H2,1-3H3/b22-15-,23-16?,25-24-
InChIKeyQJGQZEVTVRLXHU-QZRLGLDBSA-N
MW471.51 g/mol
LogP4.90
Rot. Bonds6

About methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate

methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate (PubChem CID 84583189) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate
PubChem CID84583189
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Namemethyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate
SMILESCCOC(=O)/C(C#N)=C1\C(=Cc2ccc(C(=O)OC)cc2)CC\C1=C\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C28H25NO6/c1-4-35-28(32)24(17-29)25-22(15-18-5-9-20(10-6-18)26(30)33-2)13-14-23(25)16-19-7-11-21(12-8-19)27(31)34-3/h5-12,15-16H,4,13-14H2,1-3H3/b22-15-,23-16?,25-24-
InChIKeyQJGQZEVTVRLXHU-QZRLGLDBSA-N
XLogP4.90
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate
CID 4088490
methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate
CID 2697308
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 2880570
methyl 4-[(E)-[(3E)-3-[(4-methoxycarbonylphenyl)methylidene]-5-methyl-2-oxocyclohexylidene]methyl]benzoate
CID 2444541
methyl 4-[2-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenyl]benzoate
CID 89383318
methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate
CID 122638957
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
methyl 4-(1-cyanopropoxy)benzoate
CID 65019391
ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate
CID 7005958
methyl 4-but-1-enylbenzoate
CID 69135322
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate (CID 84583189) is methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate is CCOC(=O)/C(C#N)=C1\C(=Cc2ccc(C(=O)OC)cc2)CC\C1=C\c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate?
The InChIKey is QJGQZEVTVRLXHU-QZRLGLDBSA-N. The full InChI is InChI=1S/C28H25NO6/c1-4-35-28(32)24(17-29)25-22(15-18-5-9-20(10-6-18)26(30)33-2)13-14-23(25)16-19-7-11-21(12-8-19)27(31)34-3/h5-12,15-16H,4,13-14H2,1-3H3/b22-15-,23-16?,25-24-.
What are the key properties of methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate?
methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate has a molecular weight of 471.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-[(4-methoxycarbonylphenyl)methylidene]cyclopentylidene]methyl]benzoate is sourced from PubChem (CID 84583189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).