1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone

C21H15Cl2FO3 — CID 158849133

IUPAC1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(CO)cc2)c(F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2FO3/c22-17-7-4-15(11-18(17)23)20(26)10-14-3-8-21(19(24)9-14)27-16-5-1-13(12-25)2-6-16/h1-9,11,25H,10,12H2
InChIKeySPVRPQRUDVHKAC-UHFFFAOYSA-N
MW405.25 g/mol
LogP5.84
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone

1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone (PubChem CID 158849133) has the molecular formula C21H15Cl2FO3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone
PubChem CID158849133
Molecular FormulaC21H15Cl2FO3
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(CO)cc2)c(F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2FO3/c22-17-7-4-15(11-18(17)23)20(26)10-14-3-8-21(19(24)9-14)27-16-5-1-13(12-25)2-6-16/h1-9,11,25H,10,12H2
InChIKeySPVRPQRUDVHKAC-UHFFFAOYSA-N
XLogP5.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.25
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-Dichloro-phenyl)-5-hydroxy-4-(4-methoxy-benzyl)-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10412464
4-((3,4-Dichlorobenzyl)oxy)benzoic acid
CID 2764449
4-[3-[4-[(3,4-Dichlorophenyl)methoxy]phenoxy]-2-oxopropoxy]benzoic acid
CID 44346723
3-[2-[2-[(3,4-Dichlorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 44430772
4-Benzyloxy-4'-chlorochalcone
CID 5346335
(E)-3-(3-phenylmethoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 6063365
(E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 66573246
Cyclopropyl-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanone
CID 6482542
Ethyl 4-[(3,4-dichlorobenzyl)oxy]benzoate
CID 12398527
methyl (E)-2-[2-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 16748779
Cyclopropyl{4-[3-(3,4-dichlorobenzyloxy)benzyloxy]phenyl}methanone
CID 53321972
1-[4-[(3,4-Dichlorophenyl)methoxy]-2-hydroxyphenyl]propan-1-one
CID 85897036

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone (CID 158849133) is 1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone is O=C(Cc1ccc(Oc2ccc(CO)cc2)c(F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone?
The InChIKey is SPVRPQRUDVHKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FO3/c22-17-7-4-15(11-18(17)23)20(26)10-14-3-8-21(19(24)9-14)27-16-5-1-13(12-25)2-6-16/h1-9,11,25H,10,12H2.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone?
1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone has a molecular weight of 405.25 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[3-fluoro-4-[4-(hydroxymethyl)phenoxy]phenyl]ethanone is sourced from PubChem (CID 158849133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).