methyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate

C23H27ClO4 — CID 155021884

IUPACmethyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C(OC)=C2/CC3CCC4CC2CC3C4)c(Cl)c1O
InChIInChI=1S/C23H27ClO4/c1-27-20(25)8-6-14-5-7-18(21(24)22(14)26)23(28-2)19-12-15-4-3-13-9-16(15)11-17(19)10-13/h5-8,13,15-17,26H,3-4,9-12H2,1-2H3/b8-6+,23-19+
InChIKeySJZXEHWGXPKEEG-DIVXDVBKSA-N
MW402.92 g/mol
LogP5.44
Rot. Bonds4

About methyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate

methyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate (PubChem CID 155021884) has the molecular formula C23H27ClO4 and a molecular weight of 402.92 g/mol. Its IUPAC name is methyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate
PubChem CID155021884
Molecular FormulaC23H27ClO4
Molecular Weight402.92 g/mol
Exact Mass402.16
IUPAC Namemethyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C(OC)=C2/CC3CCC4CC2CC3C4)c(Cl)c1O
InChIInChI=1S/C23H27ClO4/c1-27-20(25)8-6-14-5-7-18(21(24)22(14)26)23(28-2)19-12-15-4-3-13-9-16(15)11-17(19)10-13/h5-8,13,15-17,26H,3-4,9-12H2,1-2H3/b8-6+,23-19+
InChIKeySJZXEHWGXPKEEG-DIVXDVBKSA-N
XLogP5.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.44
H-Bond Donors ≤ 51
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)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate (CID 155021884) is methyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(/C(OC)=C2/CC3CCC4CC2CC3C4)c(Cl)c1O.
What is the InChIKey of methyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate?
The InChIKey is SJZXEHWGXPKEEG-DIVXDVBKSA-N. The full InChI is InChI=1S/C23H27ClO4/c1-27-20(25)8-6-14-5-7-18(21(24)22(14)26)23(28-2)19-12-15-4-3-13-9-16(15)11-17(19)10-13/h5-8,13,15-17,26H,3-4,9-12H2,1-2H3/b8-6+,23-19+.
What are the key properties of methyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate?
methyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate has a molecular weight of 402.92 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-chloro-2-hydroxy-4-[(E)-methoxy(2-tricyclo[5.3.1.04,9]undecanylidene)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 155021884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).