methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate

C18H12Cl2FNO3 — CID 90642991

IUPACmethyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C18H12Cl2FNO3/c1-24-18(23)13(9-22)6-11-7-14(19)17(15(20)8-11)25-10-12-4-2-3-5-16(12)21/h2-8H,10H2,1H3/b13-6+
InChIKeyBEWAXSHYLWIORX-AWNIVKPZSA-N
MW380.20 g/mol
LogP4.79
Rot. Bonds5

About methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate

methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 90642991) has the molecular formula C18H12Cl2FNO3 and a molecular weight of 380.20 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID90642991
Molecular FormulaC18H12Cl2FNO3
Molecular Weight380.20 g/mol
Exact Mass379.02
IUPAC Namemethyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C18H12Cl2FNO3/c1-24-18(23)13(9-22)6-11-7-14(19)17(15(20)8-11)25-10-12-4-2-3-5-16(12)21/h2-8H,10H2,1H3/b13-6+
InChIKeyBEWAXSHYLWIORX-AWNIVKPZSA-N
XLogP4.79
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.79
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

(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126235041
methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 2350332
(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126052125
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126075631
(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917664
(E)-2-benzoyl-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 21381900
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
CID 2688348
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559
2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 4032159
(Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126246995
(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126063883

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate (CID 90642991) is methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate is COC(=O)/C(C#N)=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1.
What is the InChIKey of methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is BEWAXSHYLWIORX-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H12Cl2FNO3/c1-24-18(23)13(9-22)6-11-7-14(19)17(15(20)8-11)25-10-12-4-2-3-5-16(12)21/h2-8H,10H2,1H3/b13-6+.
What are the key properties of methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 380.20 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 90642991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).