(2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate

C23H18ClFO3 — CID 4291817

IUPAC(2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(C=C(C(=O)OCc2c(F)cccc2Cl)c2ccccc2)c1
InChIInChI=1S/C23H18ClFO3/c1-27-18-10-5-7-16(13-18)14-19(17-8-3-2-4-9-17)23(26)28-15-20-21(24)11-6-12-22(20)25/h2-14H,15H2,1H3
InChIKeyWLWFNTOJQFNUFQ-UHFFFAOYSA-N
MW396.85 g/mol
LogP5.77
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate

(2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 4291817) has the molecular formula C23H18ClFO3 and a molecular weight of 396.85 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID4291817
Molecular FormulaC23H18ClFO3
Molecular Weight396.85 g/mol
Exact Mass396.09
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(C=C(C(=O)OCc2c(F)cccc2Cl)c2ccccc2)c1
InChIInChI=1S/C23H18ClFO3/c1-27-18-10-5-7-16(13-18)14-19(17-8-3-2-4-9-17)23(26)28-15-20-21(24)11-6-12-22(20)25/h2-14H,15H2,1H3
InChIKeyWLWFNTOJQFNUFQ-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)methyl (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 2435461
(2-amino-2-oxoethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 3291781
(2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2437997
(2-oxo-2-piperidin-1-ylethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 71953731
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 4831135
N-[(4-chlorophenyl)methyl]-3-(3-methoxyphenyl)-2-phenylprop-2-enamide
CID 5038246
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 4834788
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 8004505
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
CID 25192532
(2-chloro-6-fluorophenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556916
(E)-N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-methoxyphenyl)-2-phenylprop-2-enamide
CID 33068115

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate (CID 4291817) is (2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate is COc1cccc(C=C(C(=O)OCc2c(F)cccc2Cl)c2ccccc2)c1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is WLWFNTOJQFNUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFO3/c1-27-18-10-5-7-16(13-18)14-19(17-8-3-2-4-9-17)23(26)28-15-20-21(24)11-6-12-22(20)25/h2-14H,15H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
(2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 396.85 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-(3-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 4291817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).