[1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate

C19H18FNO3 — CID 167855076

IUPAC[1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate
SMILESCOc1cncc(/C=C/C(=O)OC2(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H18FNO3/c1-23-17-10-15(12-21-13-17)4-7-18(22)24-19(8-9-19)11-14-2-5-16(20)6-3-14/h2-7,10,12-13H,8-9,11H2,1H3/b7-4+
InChIKeyOAXISGPYPKQALI-QPJJXVBHSA-N
MW327.36 g/mol
LogP3.56
Rot. Bonds6

About [1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate

[1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate (PubChem CID 167855076) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate
PubChem CID167855076
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name[1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate
SMILESCOc1cncc(/C=C/C(=O)OC2(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C19H18FNO3/c1-23-17-10-15(12-21-13-17)4-7-18(22)24-19(8-9-19)11-14-2-5-16(20)6-3-14/h2-7,10,12-13H,8-9,11H2,1H3/b7-4+
InChIKeyOAXISGPYPKQALI-QPJJXVBHSA-N
XLogP3.56
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-fluorophenyl)methyl]cyclopropyl] 2-(4-methoxyphenyl)acetate
CID 100696047
[1-[(4-fluorophenyl)methyl]cyclopropyl] 2-aminoacetate
CID 90873391
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
[3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate
CID 166213160
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 8856238
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7788234
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861532
N-[(5-methoxy-3-pyridinyl)methylidene]hydroxylamine
CID 57363090
methyl (Z)-3-(5-methyl-3-pyridinyl)prop-2-enoate
CID 45102648
[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
CID 166249031

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate (CID 167855076) is [1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate is COc1cncc(/C=C/C(=O)OC2(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate?
The InChIKey is OAXISGPYPKQALI-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-23-17-10-15(12-21-13-17)4-7-18(22)24-19(8-9-19)11-14-2-5-16(20)6-3-14/h2-7,10,12-13H,8-9,11H2,1H3/b7-4+.
What are the key properties of [1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate?
[1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate has a molecular weight of 327.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]cyclopropyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 167855076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).