methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate

C19H16ClNO4 — CID 3484231

IUPACmethyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C19H16ClNO4/c1-23-18-10-14(9-15(11-21)19(22)24-2)5-8-17(18)25-12-13-3-6-16(20)7-4-13/h3-10H,12H2,1-2H3
InChIKeyUFDZQBOBISOMMW-UHFFFAOYSA-N
MW357.79 g/mol
LogP4.01
Rot. Bonds6

About methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate

methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate (PubChem CID 3484231) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
PubChem CID3484231
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Namemethyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C19H16ClNO4/c1-23-18-10-14(9-15(11-21)19(22)24-2)5-8-17(18)25-12-13-3-6-16(20)7-4-13/h3-10H,12H2,1-2H3
InChIKeyUFDZQBOBISOMMW-UHFFFAOYSA-N
XLogP4.01
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 44807233
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 776338
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283
methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997
methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2683302
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185082
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 3279362
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate (CID 3484231) is methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate is COC(=O)C(C#N)=Cc1ccc(OCc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The InChIKey is UFDZQBOBISOMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-23-18-10-14(9-15(11-21)19(22)24-2)5-8-17(18)25-12-13-3-6-16(20)7-4-13/h3-10H,12H2,1-2H3.
What are the key properties of methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate?
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate has a molecular weight of 357.79 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 3484231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).