methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate

C19H16FNO4 — CID 776338

IUPACmethyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OCc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C19H16FNO4/c1-23-18-10-13(8-15(11-21)19(22)24-2)6-7-17(18)25-12-14-4-3-5-16(20)9-14/h3-10H,12H2,1-2H3/b15-8+
InChIKeyWCLSDVBFWILIIZ-OVCLIPMQSA-N
MW341.34 g/mol
LogP3.49
Rot. Bonds6

About methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate

methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 776338) has the molecular formula C19H16FNO4 and a molecular weight of 341.34 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID776338
Molecular FormulaC19H16FNO4
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Namemethyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OCc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C19H16FNO4/c1-23-18-10-13(8-15(11-21)19(22)24-2)6-7-17(18)25-12-14-4-3-5-16(20)9-14/h3-10H,12H2,1-2H3/b15-8+
InChIKeyWCLSDVBFWILIIZ-OVCLIPMQSA-N
XLogP3.49
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.49
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

methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997
(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277559
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 43012175
2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768835
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
(E)-2-benzoyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 6174511
3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 94842961
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 35770710

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate (CID 776338) is methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(OCc2cccc(F)c2)c(OC)c1.
What is the InChIKey of methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is WCLSDVBFWILIIZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H16FNO4/c1-23-18-10-13(8-15(11-21)19(22)24-2)6-7-17(18)25-12-14-4-3-5-16(20)9-14/h3-10H,12H2,1-2H3/b15-8+.
What are the key properties of methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?
methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 341.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 776338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).