methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate

C32H35NO5 — CID 10436479

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C32H35NO5/c1-36-28-13-8-14-29(37-2)31(28)25-18-15-24(16-19-25)22-33(32(35)26-10-5-4-6-11-26)27-12-7-9-23(21-27)17-20-30(34)38-3/h7-9,12-21,26H,4-6,10-11,22H2,1-3H3/b20-17+
InChIKeyAGGKALQQMSSYHV-LVZFUZTISA-N
MW513.63 g/mol
LogP6.67
Rot. Bonds9

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 10436479) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID10436479
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C32H35NO5/c1-36-28-13-8-14-29(37-2)31(28)25-18-15-24(16-19-25)22-33(32(35)26-10-5-4-6-11-26)27-12-7-9-23(21-27)17-20-30(34)38-3/h7-9,12-21,26H,4-6,10-11,22H2,1-3H3/b20-17+
InChIKeyAGGKALQQMSSYHV-LVZFUZTISA-N
XLogP6.67
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate (CID 10436479) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is AGGKALQQMSSYHV-LVZFUZTISA-N. The full InChI is InChI=1S/C32H35NO5/c1-36-28-13-8-14-29(37-2)31(28)25-18-15-24(16-19-25)22-33(32(35)26-10-5-4-6-11-26)27-12-7-9-23(21-27)17-20-30(34)38-3/h7-9,12-21,26H,4-6,10-11,22H2,1-3H3/b20-17+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 513.63 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10436479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).