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

C33H35NO4 — CID 11145640

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(OC)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C33H35NO4/c1-37-31-20-17-26(18-21-31)12-11-25-13-15-28(16-14-25)24-34(33(36)29-8-4-3-5-9-29)30-10-6-7-27(23-30)19-22-32(35)38-2/h6-7,10-23,29H,3-5,8-9,24H2,1-2H3/b12-11+,22-19+
InChIKeyNSDXCKRTYBTHDR-FFOBMVCGSA-N
MW509.65 g/mol
LogP7.17
Rot. Bonds9

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

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 11145640) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID11145640
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(OC)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C33H35NO4/c1-37-31-20-17-26(18-21-31)12-11-25-13-15-28(16-14-25)24-34(33(36)29-8-4-3-5-9-29)30-10-6-7-27(23-30)19-22-32(35)38-2/h6-7,10-23,29H,3-5,8-9,24H2,1-2H3/b12-11+,22-19+
InChIKeyNSDXCKRTYBTHDR-FFOBMVCGSA-N
XLogP7.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 11145640) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(OC)cc3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is NSDXCKRTYBTHDR-FFOBMVCGSA-N. The full InChI is InChI=1S/C33H35NO4/c1-37-31-20-17-26(18-21-31)12-11-25-13-15-28(16-14-25)24-34(33(36)29-8-4-3-5-9-29)30-10-6-7-27(23-30)19-22-32(35)38-2/h6-7,10-23,29H,3-5,8-9,24H2,1-2H3/b12-11+,22-19+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 509.65 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11145640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).