[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate

C23H16ClFO4 — CID 3545354

IUPAC[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(C(=O)C=Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C23H16ClFO4/c1-28-22-8-3-2-5-18(22)23(27)29-16-11-9-15(10-12-16)21(26)14-13-17-19(24)6-4-7-20(17)25/h2-14H,1H3
InChIKeyBNMARCFWNQTBLJ-UHFFFAOYSA-N
MW410.83 g/mol
LogP5.60
Rot. Bonds6

About [4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate

[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate (PubChem CID 3545354) has the molecular formula C23H16ClFO4 and a molecular weight of 410.83 g/mol. Its IUPAC name is [4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate
PubChem CID3545354
Molecular FormulaC23H16ClFO4
Molecular Weight410.83 g/mol
Exact Mass410.07
IUPAC Name[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(C(=O)C=Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C23H16ClFO4/c1-28-22-8-3-2-5-18(22)23(27)29-16-11-9-15(10-12-16)21(26)14-13-17-19(24)6-4-7-20(17)25/h2-14H,1H3
InChIKeyBNMARCFWNQTBLJ-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.83
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 6124116
[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3509711
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39433513
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6126130
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447655
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 4659684
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448682
[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 3535190
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
CID 5088439
[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
CID 3475922

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate (CID 3545354) is [4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc(C(=O)C=Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of [4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate?
The InChIKey is BNMARCFWNQTBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFO4/c1-28-22-8-3-2-5-18(22)23(27)29-16-11-9-15(10-12-16)21(26)14-13-17-19(24)6-4-7-20(17)25/h2-14H,1H3.
What are the key properties of [4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate?
[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate has a molecular weight of 410.83 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 3545354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).