4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene

C29H31FO2 — CID 88646070

IUPAC4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
SMILESC#CC(CCCc1ccc(F)c(Oc2ccccc2)c1)(c1ccc(OCC)cc1)C(C)C
InChIInChI=1S/C29H31FO2/c1-5-29(22(3)4,24-15-17-25(18-16-24)31-6-2)20-10-11-23-14-19-27(30)28(21-23)32-26-12-8-7-9-13-26/h1,7-9,12-19,21-22H,6,10-11,20H2,2-4H3
InChIKeyUOIDYABSYMQCDA-UHFFFAOYSA-N
MW430.56 g/mol
LogP7.57
Rot. Bonds10

About 4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene

4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene (PubChem CID 88646070) has the molecular formula C29H31FO2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene.

Molecular Properties

Compound Name4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
PubChem CID88646070
Molecular FormulaC29H31FO2
Molecular Weight430.56 g/mol
Exact Mass430.23
IUPAC Name4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
SMILESC#CC(CCCc1ccc(F)c(Oc2ccccc2)c1)(c1ccc(OCC)cc1)C(C)C
InChIInChI=1S/C29H31FO2/c1-5-29(22(3)4,24-15-17-25(18-16-24)31-6-2)20-10-11-23-14-19-27(30)28(21-23)32-26-12-8-7-9-13-26/h1,7-9,12-19,21-22H,6,10-11,20H2,2-4H3
InChIKeyUOIDYABSYMQCDA-UHFFFAOYSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645525
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
2-(4-bromophenoxy)-4-[4-(4-ethoxyphenyl)-4-methylpentyl]-1-fluorobenzene
CID 21269692
CID 143888632
CID 143888632
1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70412699
4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 15582662
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-enyl]-1-fluoro-2-phenoxybenzene;4-[4-[4-(difluoromethoxy)phenyl]-4-methylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 160807979
1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene
CID 54014319
6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one
CID 139767367
1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868
4-[3-[1-(4-ethoxyphenyl)-2-iodocyclobutyl]propyl]-1-fluoro-2-phenoxybenzene
CID 70420957

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene?
The IUPAC name of 4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene (CID 88646070) is 4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene.
What is the SMILES notation for 4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene?
The canonical SMILES for 4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene is C#CC(CCCc1ccc(F)c(Oc2ccccc2)c1)(c1ccc(OCC)cc1)C(C)C.
What is the InChIKey of 4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene?
The InChIKey is UOIDYABSYMQCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FO2/c1-5-29(22(3)4,24-15-17-25(18-16-24)31-6-2)20-10-11-23-14-19-27(30)28(21-23)32-26-12-8-7-9-13-26/h1,7-9,12-19,21-22H,6,10-11,20H2,2-4H3.
What are the key properties of 4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene?
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene has a molecular weight of 430.56 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene is sourced from PubChem (CID 88646070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).