1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one

C24H22FNO3 — CID 3762798

IUPAC1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one
SMILESO=C(C=CNc1ccc(Oc2ccccc2)cc1)c1ccc(OCCCF)cc1
InChIInChI=1S/C24H22FNO3/c25-16-4-18-28-21-11-7-19(8-12-21)24(27)15-17-26-20-9-13-23(14-10-20)29-22-5-2-1-3-6-22/h1-3,5-15,17,26H,4,16,18H2
InChIKeyRHRCIRNPBFZFCK-UHFFFAOYSA-N
MW391.44 g/mol
LogP6.03
Rot. Bonds10

About 1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one

1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one (PubChem CID 3762798) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one
PubChem CID3762798
Molecular FormulaC24H22FNO3
Molecular Weight391.44 g/mol
Exact Mass391.16
IUPAC Name1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one
SMILESO=C(C=CNc1ccc(Oc2ccccc2)cc1)c1ccc(OCCCF)cc1
InChIInChI=1S/C24H22FNO3/c25-16-4-18-28-21-11-7-19(8-12-21)24(27)15-17-26-20-9-13-23(14-10-20)29-22-5-2-1-3-6-22/h1-3,5-15,17,26H,4,16,18H2
InChIKeyRHRCIRNPBFZFCK-UHFFFAOYSA-N
XLogP6.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
3-[4-[[(E)-3-oxo-3-phenylprop-1-enyl]amino]phenoxy]propyl methanesulfonate
CID 88917724
3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 71350265
(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51045668
(E)-3-[4-(3-methoxyphenoxy)anilino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 126092569
1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 4693388
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 51045660
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
CID 6306090
(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one
CID 51045711
(E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one
CID 102426316

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one?
The IUPAC name of 1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one (CID 3762798) is 1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one?
The canonical SMILES for 1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one is O=C(C=CNc1ccc(Oc2ccccc2)cc1)c1ccc(OCCCF)cc1.
What is the InChIKey of 1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one?
The InChIKey is RHRCIRNPBFZFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO3/c25-16-4-18-28-21-11-7-19(8-12-21)24(27)15-17-26-20-9-13-23(14-10-20)29-22-5-2-1-3-6-22/h1-3,5-15,17,26H,4,16,18H2.
What are the key properties of 1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one?
1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one has a molecular weight of 391.44 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 3762798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).