(2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one

C25H21FO3 — CID 1212726

IUPAC(2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2/CCc3ccccc3C2=O)cc1COc1ccc(F)cc1
InChIInChI=1S/C25H21FO3/c1-28-24-13-6-17(15-20(24)16-29-22-11-9-21(26)10-12-22)14-19-8-7-18-4-2-3-5-23(18)25(19)27/h2-6,9-15H,7-8,16H2,1H3/b19-14-
InChIKeyPBYKDHBMTIGAPX-RGEXLXHISA-N
MW388.44 g/mol
LogP5.63
Rot. Bonds5

About (2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one

(2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 1212726) has the molecular formula C25H21FO3 and a molecular weight of 388.44 g/mol. Its IUPAC name is (2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID1212726
Molecular FormulaC25H21FO3
Molecular Weight388.44 g/mol
Exact Mass388.15
IUPAC Name(2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2/CCc3ccccc3C2=O)cc1COc1ccc(F)cc1
InChIInChI=1S/C25H21FO3/c1-28-24-13-6-17(15-20(24)16-29-22-11-9-21(26)10-12-22)14-19-8-7-18-4-2-3-5-23(18)25(19)27/h2-6,9-15H,7-8,16H2,1H3/b19-14-
InChIKeyPBYKDHBMTIGAPX-RGEXLXHISA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 22918690
(2E)-2-[[3-methoxy-4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 6062743
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152
(2E)-2-[[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 1212729
2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 76871265
(2Z)-2-[(2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6925418
2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile
CID 9028175
2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 175422921
(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 5378199
(6E)-6-[(4-fluorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5396603
[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate
CID 754458
(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 67620772

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 1212726) is (2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one is COc1ccc(/C=C2/CCc3ccccc3C2=O)cc1COc1ccc(F)cc1.
What is the InChIKey of (2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is PBYKDHBMTIGAPX-RGEXLXHISA-N. The full InChI is InChI=1S/C25H21FO3/c1-28-24-13-6-17(15-20(24)16-29-22-11-9-21(26)10-12-22)14-19-8-7-18-4-2-3-5-23(18)25(19)27/h2-6,9-15H,7-8,16H2,1H3/b19-14-.
What are the key properties of (2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one?
(2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 388.44 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 1212726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).