1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

C27H31ClO3 — CID 139636486

IUPAC1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCCC(C)Oc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C27H31ClO3/c1-5-20(2)30-26-15-14-22(17-25(26)28)27(3,4)19-29-18-21-10-9-13-24(16-21)31-23-11-7-6-8-12-23/h6-17,20H,5,18-19H2,1-4H3
InChIKeyKVQYONCKGIPELM-UHFFFAOYSA-N
MW439.00 g/mol
LogP7.80
Rot. Bonds10

About 1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 139636486) has the molecular formula C27H31ClO3 and a molecular weight of 439.00 g/mol. Its IUPAC name is 1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
PubChem CID139636486
Molecular FormulaC27H31ClO3
Molecular Weight439.00 g/mol
Exact Mass438.20
IUPAC Name1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCCC(C)Oc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C27H31ClO3/c1-5-20(2)30-26-15-14-22(17-25(26)28)27(3,4)19-29-18-21-10-9-13-24(16-21)31-23-11-7-6-8-12-23/h6-17,20H,5,18-19H2,1-4H3
InChIKeyKVQYONCKGIPELM-UHFFFAOYSA-N
XLogP7.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636479
2-chloro-1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067183
1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 19880749
2-bromo-1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636498
1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067110
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269835
1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 13194645
1-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenyl]ethanone
CID 3067165
1-[(Z)-but-2-en-2-yl]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 20840945
2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid
CID 19972046
1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene
CID 139636475
1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 67825820

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 139636486) is 1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CCC(C)Oc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1Cl.
What is the InChIKey of 1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is KVQYONCKGIPELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClO3/c1-5-20(2)30-26-15-14-22(17-25(26)28)27(3,4)19-29-18-21-10-9-13-24(16-21)31-23-11-7-6-8-12-23/h6-17,20H,5,18-19H2,1-4H3.
What are the key properties of 1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 439.00 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 139636486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).