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

C30H29ClFNO3 — CID 10255620

IUPACmethyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C30H29ClFNO3/c1-36-29(34)17-12-21-6-5-9-26(18-21)33(30(35)24-7-3-2-4-8-24)20-22-10-13-23(14-11-22)25-15-16-28(32)27(31)19-25/h5-6,9-19,24H,2-4,7-8,20H2,1H3/b17-12+
InChIKeyJJNZGPNZKFMBPZ-SFQUDFHCSA-N
MW506.02 g/mol
LogP7.45
Rot. Bonds7

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

methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 10255620) has the molecular formula C30H29ClFNO3 and a molecular weight of 506.02 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
PubChem CID10255620
Molecular FormulaC30H29ClFNO3
Molecular Weight506.02 g/mol
Exact Mass505.18
IUPAC Namemethyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C30H29ClFNO3/c1-36-29(34)17-12-21-6-5-9-26(18-21)33(30(35)24-7-3-2-4-8-24)20-22-10-13-23(14-11-22)25-15-16-28(32)27(31)19-25/h5-6,9-19,24H,2-4,7-8,20H2,1H3/b17-12+
InChIKeyJJNZGPNZKFMBPZ-SFQUDFHCSA-N
XLogP7.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.02
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 10255620) is methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is JJNZGPNZKFMBPZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C30H29ClFNO3/c1-36-29(34)17-12-21-6-5-9-26(18-21)33(30(35)24-7-3-2-4-8-24)20-22-10-13-23(14-11-22)25-15-16-28(32)27(31)19-25/h5-6,9-19,24H,2-4,7-8,20H2,1H3/b17-12+.
What are the key properties of methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 506.02 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10255620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).