methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate

C17H14ClFO3 — CID 91684683

IUPACmethyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C17H14ClFO3/c1-21-17(20)9-7-12-6-8-16(14(18)10-12)22-11-13-4-2-3-5-15(13)19/h2-10H,11H2,1H3/b9-7+
InChIKeyBKHBFCLOBNHGAR-VQHVLOKHSA-N
MW320.75 g/mol
LogP4.24
Rot. Bonds5

About methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate

methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91684683) has the molecular formula C17H14ClFO3 and a molecular weight of 320.75 g/mol. Its IUPAC name is methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91684683
Molecular FormulaC17H14ClFO3
Molecular Weight320.75 g/mol
Exact Mass320.06
IUPAC Namemethyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C17H14ClFO3/c1-21-17(20)9-7-12-6-8-16(14(18)10-12)22-11-13-4-2-3-5-15(13)19/h2-10H,11H2,1H3/b9-7+
InChIKeyBKHBFCLOBNHGAR-VQHVLOKHSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 131847800
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684640
methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684869
prop-2-enyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684680
methyl (E)-3-[3-iodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684631
prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684679
methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
(2-fluorophenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757663
2-[(E)-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]oxy-N-phenylacetamide
CID 126381516
methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684922
ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684776

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate (CID 91684683) is methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCc2ccccc2F)c(Cl)c1.
What is the InChIKey of methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is BKHBFCLOBNHGAR-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H14ClFO3/c1-21-17(20)9-7-12-6-8-16(14(18)10-12)22-11-13-4-2-3-5-15(13)19/h2-10H,11H2,1H3/b9-7+.
What are the key properties of methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 320.75 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91684683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).