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

C31H33NO4 — CID 10863818

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H33NO4/c1-35-29-18-16-26(17-19-29)25-14-11-24(12-15-25)22-32(31(34)27-8-4-3-5-9-27)28-10-6-7-23(21-28)13-20-30(33)36-2/h6-7,10-21,27H,3-5,8-9,22H2,1-2H3/b20-13+
InChIKeyAFSHZFAEMZGDAP-DEDYPNTBSA-N
MW483.61 g/mol
LogP6.66
Rot. Bonds8

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

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 10863818) 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-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID10863818
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC)cc3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C31H33NO4/c1-35-29-18-16-26(17-19-29)25-14-11-24(12-15-25)22-32(31(34)27-8-4-3-5-9-27)28-10-6-7-23(21-28)13-20-30(33)36-2/h6-7,10-21,27H,3-5,8-9,22H2,1-2H3/b20-13+
InChIKeyAFSHZFAEMZGDAP-DEDYPNTBSA-N
XLogP6.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate (CID 10863818) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC)cc3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is AFSHZFAEMZGDAP-DEDYPNTBSA-N. The full InChI is InChI=1S/C31H33NO4/c1-35-29-18-16-26(17-19-29)25-14-11-24(12-15-25)22-32(31(34)27-8-4-3-5-9-27)28-10-6-7-23(21-28)13-20-30(33)36-2/h6-7,10-21,27H,3-5,8-9,22H2,1-2H3/b20-13+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 483.61 g/mol, XLogP of 6.66, 8 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-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10863818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).