methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate

C24H28O4 — CID 143156878

IUPACmethyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H28O4/c1-26-17-23(24(25)27-2)22-11-7-6-10-20(22)16-28-21-14-12-19(13-15-21)18-8-4-3-5-9-18/h6-7,10-15,17-18H,3-5,8-9,16H2,1-2H3/b23-17+
InChIKeyPCYWAKCTEVYHFW-HAVVHWLPSA-N
MW380.48 g/mol
LogP5.47
Rot. Bonds7

About methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 143156878) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID143156878
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Namemethyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H28O4/c1-26-17-23(24(25)27-2)22-11-7-6-10-20(22)16-28-21-14-12-19(13-15-21)18-8-4-3-5-9-18/h6-7,10-15,17-18H,3-5,8-9,16H2,1-2H3/b23-17+
InChIKeyPCYWAKCTEVYHFW-HAVVHWLPSA-N
XLogP5.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate (CID 143156878) is methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C2CCCCC2)cc1.
What is the InChIKey of methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is PCYWAKCTEVYHFW-HAVVHWLPSA-N. The full InChI is InChI=1S/C24H28O4/c1-26-17-23(24(25)27-2)22-11-7-6-10-20(22)16-28-21-14-12-19(13-15-21)18-8-4-3-5-9-18/h6-7,10-15,17-18H,3-5,8-9,16H2,1-2H3/b23-17+.
What are the key properties of methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 380.48 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 143156878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).