propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate

C22H22ClNO3 — CID 4162201

IUPACpropan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
SMILESCc1cc(C=C(C#N)C(=O)OC(C)C)c(C)c(COc2ccccc2Cl)c1
InChIInChI=1S/C22H22ClNO3/c1-14(2)27-22(25)18(12-24)11-17-9-15(3)10-19(16(17)4)13-26-21-8-6-5-7-20(21)23/h5-11,14H,13H2,1-4H3
InChIKeyFBODATFTQBECSC-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.39
Rot. Bonds6

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

propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate (PubChem CID 4162201) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
PubChem CID4162201
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Namepropan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
SMILESCc1cc(C=C(C#N)C(=O)OC(C)C)c(C)c(COc2ccccc2Cl)c1
InChIInChI=1S/C22H22ClNO3/c1-14(2)27-22(25)18(12-24)11-17-9-15(3)10-19(16(17)4)13-26-21-8-6-5-7-20(21)23/h5-11,14H,13H2,1-4H3
InChIKeyFBODATFTQBECSC-UHFFFAOYSA-N
XLogP5.39
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.39
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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Related Compounds

propan-2-yl 3-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
CID 3582413
ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate
CID 4064998
(E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide
CID 6004661
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
CID 3458413
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 75693032
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
(2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19175841
propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate
CID 154755236

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate (CID 4162201) is propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate is Cc1cc(C=C(C#N)C(=O)OC(C)C)c(C)c(COc2ccccc2Cl)c1.
What is the InChIKey of propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate?
The InChIKey is FBODATFTQBECSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-14(2)27-22(25)18(12-24)11-17-9-15(3)10-19(16(17)4)13-26-21-8-6-5-7-20(21)23/h5-11,14H,13H2,1-4H3.
What are the key properties of propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate?
propan-2-yl 3-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate has a molecular weight of 383.88 g/mol, XLogP of 5.39, 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-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 4162201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).