ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate

C22H22ClNO6 — CID 4269752

IUPACethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc(Cl)c(OCCOc2cccc(OC)c2)c(OC)c1
InChIInChI=1S/C22H22ClNO6/c1-4-28-22(25)16(14-24)10-15-11-19(23)21(20(12-15)27-3)30-9-8-29-18-7-5-6-17(13-18)26-2/h5-7,10-13H,4,8-9H2,1-3H3
InChIKeyKMGVBRFANOKIIB-UHFFFAOYSA-N
MW431.87 g/mol
LogP4.29
Rot. Bonds10

About ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate

ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate (PubChem CID 4269752) has the molecular formula C22H22ClNO6 and a molecular weight of 431.87 g/mol. Its IUPAC name is ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate
PubChem CID4269752
Molecular FormulaC22H22ClNO6
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Nameethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc(Cl)c(OCCOc2cccc(OC)c2)c(OC)c1
InChIInChI=1S/C22H22ClNO6/c1-4-28-22(25)16(14-24)10-15-11-19(23)21(20(12-15)27-3)30-9-8-29-18-7-5-6-17(13-18)26-2/h5-7,10-13H,4,8-9H2,1-3H3
InChIKeyKMGVBRFANOKIIB-UHFFFAOYSA-N
XLogP4.29
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331274
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 2889364
3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20988497
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate
CID 5128850
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 171331416
3-[3-chloro-5-methoxy-4-(3-phenylpropoxy)phenyl]-2-cyanoprop-2-enoic acid
CID 20984764
(Z)-3-[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916289
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate (CID 4269752) is ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=Cc1cc(Cl)c(OCCOc2cccc(OC)c2)c(OC)c1.
What is the InChIKey of ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate?
The InChIKey is KMGVBRFANOKIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO6/c1-4-28-22(25)16(14-24)10-15-11-19(23)21(20(12-15)27-3)30-9-8-29-18-7-5-6-17(13-18)26-2/h5-7,10-13H,4,8-9H2,1-3H3.
What are the key properties of ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate?
ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate has a molecular weight of 431.87 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 4269752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).