methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate

C23H27NO6 — CID 158635947

IUPACmethyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
SMILESCOC(=O)/C=C\C(=O)Cc1ccc(NC(=O)/C=C\C(=O)OC2CCCC(C)C2)cc1
InChIInChI=1S/C23H27NO6/c1-16-4-3-5-20(14-16)30-23(28)13-11-21(26)24-18-8-6-17(7-9-18)15-19(25)10-12-22(27)29-2/h6-13,16,20H,3-5,14-15H2,1-2H3,(H,24,26)/b12-10-,13-11-
InChIKeyQJWSLZRHFJPFNI-MIMPSMLTSA-N
MW413.47 g/mol
LogP3.14
Rot. Bonds8

About methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate

methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate (PubChem CID 158635947) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
PubChem CID158635947
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Namemethyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
SMILESCOC(=O)/C=C\C(=O)Cc1ccc(NC(=O)/C=C\C(=O)OC2CCCC(C)C2)cc1
InChIInChI=1S/C23H27NO6/c1-16-4-3-5-20(14-16)30-23(28)13-11-21(26)24-18-8-6-17(7-9-18)15-19(25)10-12-22(27)29-2/h6-13,16,20H,3-5,14-15H2,1-2H3,(H,24,26)/b12-10-,13-11-
InChIKeyQJWSLZRHFJPFNI-MIMPSMLTSA-N
XLogP3.14
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate with MolForge

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Related Compounds

ethyl (Z)-5-[4-[[(Z)-4-cyclopropyloxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
CID 158635940
butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate
CID 161229544
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
2-[4-[(3-methylcyclohexyl)carbamoylamino]phenyl]acetic acid
CID 61198195
sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate
CID 174970196
(3-methylcyclohexyl) 2-(4-chloroanilino)acetate
CID 61303304
(Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid
CID 157202015
N-(4-methoxyphenyl)-3-methylcyclohexane-1-carboxamide
CID 129215411
methyl (E)-2-hydroxy-5-[4-[[(E)-3-hydroxy-4-oxopent-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
CID 159127009
N-(4-methoxyphenyl)-3-methylcyclohexane-1-carboxamide;propane
CID 144736513
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(3-methylcyclohexyl) 3-(4-cyanophenyl)propanoate
CID 78828916

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate?
The IUPAC name of methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate (CID 158635947) is methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate.
What is the SMILES notation for methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate?
The canonical SMILES for methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate is COC(=O)/C=C\C(=O)Cc1ccc(NC(=O)/C=C\C(=O)OC2CCCC(C)C2)cc1.
What is the InChIKey of methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate?
The InChIKey is QJWSLZRHFJPFNI-MIMPSMLTSA-N. The full InChI is InChI=1S/C23H27NO6/c1-16-4-3-5-20(14-16)30-23(28)13-11-21(26)24-18-8-6-17(7-9-18)15-19(25)10-12-22(27)29-2/h6-13,16,20H,3-5,14-15H2,1-2H3,(H,24,26)/b12-10-,13-11-.
What are the key properties of methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate?
methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate has a molecular weight of 413.47 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[4-[[(Z)-4-(3-methylcyclohexyl)oxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate is sourced from PubChem (CID 158635947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).