methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

C31H33NO4 — CID 126717139

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(CO)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H33NO4/c1-36-30(34)19-14-23-6-5-9-29(20-23)32(31(35)28-7-3-2-4-8-28)21-24-10-15-26(16-11-24)27-17-12-25(22-33)13-18-27/h5-6,9-20,28,33H,2-4,7-8,21-22H2,1H3/b19-14+
InChIKeyHMDUDUXKFYRCRV-XMHGGMMESA-N
MW483.61 g/mol
LogP6.15
Rot. Bonds8

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 126717139) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID126717139
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(CO)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H33NO4/c1-36-30(34)19-14-23-6-5-9-29(20-23)32(31(35)28-7-3-2-4-8-28)21-24-10-15-26(16-11-24)27-17-12-25(22-33)13-18-27/h5-6,9-20,28,33H,2-4,7-8,21-22H2,1H3/b19-14+
InChIKeyHMDUDUXKFYRCRV-XMHGGMMESA-N
XLogP6.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
CID 145278111
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717084
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 10117653
tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
CID 10228969
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 157485393
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-fluoro-4-methylsulfonylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717023
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717080
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10951379
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 118370782
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11731307
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717027

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 126717139) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(CO)cc3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is HMDUDUXKFYRCRV-XMHGGMMESA-N. The full InChI is InChI=1S/C31H33NO4/c1-36-30(34)19-14-23-6-5-9-29(20-23)32(31(35)28-7-3-2-4-8-28)21-24-10-15-26(16-11-24)27-17-12-25(22-33)13-18-27/h5-6,9-20,28,33H,2-4,7-8,21-22H2,1H3/b19-14+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 483.61 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 126717139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).