1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene

C18H18ClFO — CID 91415621

IUPAC1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene
SMILESC=C(C)c1c(C)c(F)c(C)c(Cl)c1OCc1ccccc1
InChIInChI=1S/C18H18ClFO/c1-11(2)15-12(3)17(20)13(4)16(19)18(15)21-10-14-8-6-5-7-9-14/h5-9H,1,10H2,2-4H3
InChIKeyXAGCGUNYRAZLKU-UHFFFAOYSA-N
MW304.79 g/mol
LogP5.71
Rot. Bonds4

About 1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene

1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene (PubChem CID 91415621) has the molecular formula C18H18ClFO and a molecular weight of 304.79 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene
PubChem CID91415621
Molecular FormulaC18H18ClFO
Molecular Weight304.79 g/mol
Exact Mass304.10
IUPAC Name1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene
SMILESC=C(C)c1c(C)c(F)c(C)c(Cl)c1OCc1ccccc1
InChIInChI=1S/C18H18ClFO/c1-11(2)15-12(3)17(20)13(4)16(19)18(15)21-10-14-8-6-5-7-9-14/h5-9H,1,10H2,2-4H3
InChIKeyXAGCGUNYRAZLKU-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.79
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-fluoroethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076859
Benzene, 1,1'-oxybis-, monochloro tris(2-methylpropyl) deriv.
CID 171868
(1S,4R)-5-[(4-chlorophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 70694589
(4R)-5-[(4-chlorophenyl)methoxy]-1-[(1S)-1,5-dimethylhex-4-enyl]-4,7-dimethyl-tetralin
CID 71595592
4-[2-Chloro-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-methoxy-3,6-dimethylphenyl]phenol
CID 21049263
(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
CID 22404300
(E)-3-[4-chloro-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enal
CID 22404384
(2E)-3-(4-chloro-3-ethoxy-8-isopropyl-5,5-dimethyl-5,6-dihydronaphthalen-2-yl)-2-fluoro-but-2-en-1-ol
CID 22490906
(2E)-3-(4-Chloro-3-ethoxy-8-isopropyl-5,5-dimethyl-5,6-dihydronaphthalen-2-yl)-2-fluoro-but-2-enal
CID 22491057
2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene
CID 22844422
1-Chloro-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene
CID 23352410
1-(4-Chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene
CID 23538187

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene?
The IUPAC name of 1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene (CID 91415621) is 1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene is C=C(C)c1c(C)c(F)c(C)c(Cl)c1OCc1ccccc1.
What is the InChIKey of 1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene?
The InChIKey is XAGCGUNYRAZLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFO/c1-11(2)15-12(3)17(20)13(4)16(19)18(15)21-10-14-8-6-5-7-9-14/h5-9H,1,10H2,2-4H3.
What are the key properties of 1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene?
1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene has a molecular weight of 304.79 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2,4-dimethyl-6-phenylmethoxy-5-prop-1-en-2-ylbenzene is sourced from PubChem (CID 91415621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).