propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate

C23H24ClNO3 — CID 3582413

IUPACpropan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
SMILESCc1cc(C=C(C#N)C(=O)OC(C)C)c(C)c(COc2ccc(Cl)cc2C)c1
InChIInChI=1S/C23H24ClNO3/c1-14(2)28-23(26)19(12-25)11-18-8-15(3)9-20(17(18)5)13-27-22-7-6-21(24)10-16(22)4/h6-11,14H,13H2,1-5H3
InChIKeyVVCYZMHOYYYNLD-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.70
Rot. Bonds6

About propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate

propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate (PubChem CID 3582413) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
PubChem CID3582413
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Namepropan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
SMILESCc1cc(C=C(C#N)C(=O)OC(C)C)c(C)c(COc2ccc(Cl)cc2C)c1
InChIInChI=1S/C23H24ClNO3/c1-14(2)28-23(26)19(12-25)11-18-8-15(3)9-20(17(18)5)13-27-22-7-6-21(24)10-16(22)4/h6-11,14H,13H2,1-5H3
InChIKeyVVCYZMHOYYYNLD-UHFFFAOYSA-N
XLogP5.70
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate (CID 3582413) is propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate is Cc1cc(C=C(C#N)C(=O)OC(C)C)c(C)c(COc2ccc(Cl)cc2C)c1.
What is the InChIKey of propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate?
The InChIKey is VVCYZMHOYYYNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-14(2)28-23(26)19(12-25)11-18-8-15(3)9-20(17(18)5)13-27-22-7-6-21(24)10-16(22)4/h6-11,14H,13H2,1-5H3.
What are the key properties of propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate?
propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate has a molecular weight of 397.90 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 3582413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).