1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene

C26H29ClO — CID 21269895

IUPAC1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene
SMILESCCC(C)(CCCc1cccc(Oc2ccc(C)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClO/c1-4-26(3,22-12-14-23(27)15-13-22)18-6-8-21-7-5-9-25(19-21)28-24-16-10-20(2)11-17-24/h5,7,9-17,19H,4,6,8,18H2,1-3H3
InChIKeyWRWBDMMHVGMZLP-UHFFFAOYSA-N
MW392.97 g/mol
LogP8.13
Rot. Bonds8

About 1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene

1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene (PubChem CID 21269895) has the molecular formula C26H29ClO and a molecular weight of 392.97 g/mol. Its IUPAC name is 1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene
PubChem CID21269895
Molecular FormulaC26H29ClO
Molecular Weight392.97 g/mol
Exact Mass392.19
IUPAC Name1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene
SMILESCCC(C)(CCCc1cccc(Oc2ccc(C)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClO/c1-4-26(3,22-12-14-23(27)15-13-22)18-6-8-21-7-5-9-25(19-21)28-24-16-10-20(2)11-17-24/h5,7,9-17,19H,4,6,8,18H2,1-3H3
InChIKeyWRWBDMMHVGMZLP-UHFFFAOYSA-N
XLogP8.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.97
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene
CID 21269645
1-chloro-4-[5-[3-(4-methoxyphenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 21269875
4-methyl-2-[3-methyl-6-(3-phenoxyphenyl)hexan-3-yl]thiophene
CID 21269738
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
6-[3-(4-chlorophenoxy)phenyl]hexan-3-ylphosphane
CID 91091253
O-[3-[3-(4-chlorophenoxy)phenyl]propyl]hydroxylamine
CID 70328093
4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene
CID 21269768
1-methyl-4-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenoxy]benzene
CID 163745611
1-fluoro-4-[3-[4-methyl-4-(3-methylphenyl)pentyl]phenoxy]benzene
CID 21269746
1-[chloro(difluoro)methoxy]-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 14155768
1-bromo-2-chloro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269797

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene?
The IUPAC name of 1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene (CID 21269895) is 1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene.
What is the SMILES notation for 1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene?
The canonical SMILES for 1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene is CCC(C)(CCCc1cccc(Oc2ccc(C)cc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene?
The InChIKey is WRWBDMMHVGMZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClO/c1-4-26(3,22-12-14-23(27)15-13-22)18-6-8-21-7-5-9-25(19-21)28-24-16-10-20(2)11-17-24/h5,7,9-17,19H,4,6,8,18H2,1-3H3.
What are the key properties of 1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene?
1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene has a molecular weight of 392.97 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene is sourced from PubChem (CID 21269895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).