methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate

C19H18FNO3 — CID 75535915

IUPACmethyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccc(F)cc2N(C)C)cc1
InChIInChI=1S/C19H18FNO3/c1-21(2)17-12-15(20)9-10-16(17)18(22)11-6-13-4-7-14(8-5-13)19(23)24-3/h4-12H,1-3H3/b11-6+
InChIKeyMSGFCNBDRORQJI-IZZDOVSWSA-N
MW327.36 g/mol
LogP3.57
Rot. Bonds5

About methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate (PubChem CID 75535915) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate
PubChem CID75535915
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Namemethyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccc(F)cc2N(C)C)cc1
InChIInChI=1S/C19H18FNO3/c1-21(2)17-12-15(20)9-10-16(17)18(22)11-6-13-4-7-14(8-5-13)19(23)24-3/h4-12H,1-3H3/b11-6+
InChIKeyMSGFCNBDRORQJI-IZZDOVSWSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.57
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

methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 17391085
methyl 4-[(E)-3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxoprop-1-enyl]benzoate
CID 51267119
methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate
CID 26693195
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 8826837
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
(E)-1-(2,4-difluorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 8826849
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
CID 6264432
[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
CID 3721113
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate
CID 11565405

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate (CID 75535915) is methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)c2ccc(F)cc2N(C)C)cc1.
What is the InChIKey of methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is MSGFCNBDRORQJI-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-21(2)17-12-15(20)9-10-16(17)18(22)11-6-13-4-7-14(8-5-13)19(23)24-3/h4-12H,1-3H3/b11-6+.
What are the key properties of methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 327.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 75535915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).