1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene

C29H33FO3 — CID 70412699

IUPAC1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
SMILESC=CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C29H33FO3/c1-5-29(4,23-16-18-26(31-6-2)28(21-23)32-7-3)19-11-12-22-15-17-25(30)27(20-22)33-24-13-9-8-10-14-24/h5,8-10,13-18,20-21H,1,6-7,11-12,19H2,2-4H3
InChIKeyOZESRIMZWFRPSY-UHFFFAOYSA-N
MW448.58 g/mol
LogP7.88
Rot. Bonds12

About 1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene

1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene (PubChem CID 70412699) has the molecular formula C29H33FO3 and a molecular weight of 448.58 g/mol. Its IUPAC name is 1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene.

Molecular Properties

Compound Name1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
PubChem CID70412699
Molecular FormulaC29H33FO3
Molecular Weight448.58 g/mol
Exact Mass448.24
IUPAC Name1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
SMILESC=CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C29H33FO3/c1-5-29(4,23-16-18-26(31-6-2)28(21-23)32-7-3)19-11-12-22-15-17-25(30)27(20-22)33-24-13-9-8-10-14-24/h5,8-10,13-18,20-21H,1,6-7,11-12,19H2,2-4H3
InChIKeyOZESRIMZWFRPSY-UHFFFAOYSA-N
XLogP7.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70414183
1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-1-iodo-3-methylhex-1-en-3-yl]benzene
CID 173402048
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
2-(4-bromophenoxy)-4-[4-(4-ethoxyphenyl)-4-methylpentyl]-1-fluorobenzene
CID 21269692
1-fluoro-4-[4-methyl-4-(3-methylphenyl)pentyl]-2-phenoxybenzene
CID 21269757
1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene
CID 54014319
4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene
CID 139608574
6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one
CID 139767367
CID 143888632
CID 143888632

Frequently Asked Questions

What is the IUPAC name of 1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene?
The IUPAC name of 1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene (CID 70412699) is 1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene.
What is the SMILES notation for 1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene?
The canonical SMILES for 1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene is C=CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene?
The InChIKey is OZESRIMZWFRPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO3/c1-5-29(4,23-16-18-26(31-6-2)28(21-23)32-7-3)19-11-12-22-15-17-25(30)27(20-22)33-24-13-9-8-10-14-24/h5,8-10,13-18,20-21H,1,6-7,11-12,19H2,2-4H3.
What are the key properties of 1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene?
1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene has a molecular weight of 448.58 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene is sourced from PubChem (CID 70412699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).