methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate

C21H18ClNO5 — CID 19194813

IUPACmethyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)C(C)Oc2ccc(Cl)cc2C)c1
InChIInChI=1S/C21H18ClNO5/c1-13-9-17(22)7-8-19(13)27-14(2)20(24)28-18-6-4-5-15(11-18)10-16(12-23)21(25)26-3/h4-11,14H,1-3H3/b16-10+
InChIKeyPUAZJYVATVCOJG-MHWRWJLKSA-N
MW399.83 g/mol
LogP4.10
Rot. Bonds6

About methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate

methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate (PubChem CID 19194813) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
PubChem CID19194813
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Namemethyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)C(C)Oc2ccc(Cl)cc2C)c1
InChIInChI=1S/C21H18ClNO5/c1-13-9-17(22)7-8-19(13)27-14(2)20(24)28-18-6-4-5-15(11-18)10-16(12-23)21(25)26-3/h4-11,14H,1-3H3/b16-10+
InChIKeyPUAZJYVATVCOJG-MHWRWJLKSA-N
XLogP4.10
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)acetyl]oxyphenyl]-2-cyanoprop-2-enoate
CID 19196884
ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate
CID 19204209
ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
CID 19203511
methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196942
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
CID 19194972
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate
CID 55341605
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8740135
methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195446

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate (CID 19194813) is methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/c1cccc(OC(=O)C(C)Oc2ccc(Cl)cc2C)c1.
What is the InChIKey of methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate?
The InChIKey is PUAZJYVATVCOJG-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-13-9-17(22)7-8-19(13)27-14(2)20(24)28-18-6-4-5-15(11-18)10-16(12-23)21(25)26-3/h4-11,14H,1-3H3/b16-10+.
What are the key properties of methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate?
methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate has a molecular weight of 399.83 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 19194813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).