[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene

C22H25FO4 — CID 145389577

IUPAC[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene
SMILESC=C(C)C.C=C(C)C(=O)Oc1ccc(-c2ccc(OC)cc2)cc1F.C=O
InChIInChI=1S/C17H15FO3.C4H8.CH2O/c1-11(2)17(19)21-16-9-6-13(10-15(16)18)12-4-7-14(20-3)8-5-12;1-4(2)3;1-2/h4-10H,1H2,2-3H3;1H2,2-3H3;1H2
InChIKeyPBKNJTXKPCOZKL-UHFFFAOYSA-N
MW372.44 g/mol
LogP5.38
Rot. Bonds4

About [2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene

[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene (PubChem CID 145389577) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is [2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene.

Molecular Properties

Compound Name[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene
PubChem CID145389577
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Name[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene
SMILESC=C(C)C.C=C(C)C(=O)Oc1ccc(-c2ccc(OC)cc2)cc1F.C=O
InChIInChI=1S/C17H15FO3.C4H8.CH2O/c1-11(2)17(19)21-16-9-6-13(10-15(16)18)12-4-7-14(20-3)8-5-12;1-4(2)3;1-2/h4-10H,1H2,2-3H3;1H2,2-3H3;1H2
InChIKeyPBKNJTXKPCOZKL-UHFFFAOYSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl] 2-methylprop-2-enoate
CID 129142995
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 139334672
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 160953819
[4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 168727554
[2-fluoro-4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660275
[2-fluoro-4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 170072293
[4-(3-fluoro-4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 121372601

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene?
The IUPAC name of [2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene (CID 145389577) is [2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene.
What is the SMILES notation for [2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene?
The canonical SMILES for [2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene is C=C(C)C.C=C(C)C(=O)Oc1ccc(-c2ccc(OC)cc2)cc1F.C=O.
What is the InChIKey of [2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene?
The InChIKey is PBKNJTXKPCOZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO3.C4H8.CH2O/c1-11(2)17(19)21-16-9-6-13(10-15(16)18)12-4-7-14(20-3)8-5-12;1-4(2)3;1-2/h4-10H,1H2,2-3H3;1H2,2-3H3;1H2.
What are the key properties of [2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene?
[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene has a molecular weight of 372.44 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene is sourced from PubChem (CID 145389577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).