1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene

C26H26Cl2O2 — CID 21269733

IUPAC1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
SMILESCC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(OC=C(Cl)Cl)cc1
InChIInChI=1S/C26H26Cl2O2/c1-26(2,21-13-15-22(16-14-21)29-19-25(27)28)17-7-9-20-8-6-12-24(18-20)30-23-10-4-3-5-11-23/h3-6,8,10-16,18-19H,7,9,17H2,1-2H3
InChIKeyDQPHPGBAOFRLIP-UHFFFAOYSA-N
MW441.40 g/mol
LogP8.43
Rot. Bonds9

About 1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene

1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene (PubChem CID 21269733) has the molecular formula C26H26Cl2O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene.

Molecular Properties

Compound Name1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
PubChem CID21269733
Molecular FormulaC26H26Cl2O2
Molecular Weight441.40 g/mol
Exact Mass440.13
IUPAC Name1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
SMILESCC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(OC=C(Cl)Cl)cc1
InChIInChI=1S/C26H26Cl2O2/c1-26(2,21-13-15-22(16-14-21)29-19-25(27)28)17-7-9-20-8-6-12-24(18-20)30-23-10-4-3-5-11-23/h3-6,8,10-16,18-19H,7,9,17H2,1-2H3
InChIKeyDQPHPGBAOFRLIP-UHFFFAOYSA-N
XLogP8.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.40
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[chloro(difluoro)methoxy]-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 14155768
1-chloro-4-[5-[3-(4-methoxyphenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 21269875
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269835
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene
CID 21269669
1-bromo-2-chloro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269797
4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene
CID 21269700
1-[3-methyl-6-(3-phenoxyphenyl)hex-1-en-3-yl]-4-propan-2-yloxybenzene
CID 70413302
1-fluoro-4-[3-[4-methyl-4-(3-methylphenyl)pentyl]phenoxy]benzene
CID 21269746
2-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-4-phenoxybenzene
CID 21269674
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal
CID 139608609

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
The IUPAC name of 1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene (CID 21269733) is 1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene.
What is the SMILES notation for 1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
The canonical SMILES for 1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene is CC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(OC=C(Cl)Cl)cc1.
What is the InChIKey of 1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
The InChIKey is DQPHPGBAOFRLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2O2/c1-26(2,21-13-15-22(16-14-21)29-19-25(27)28)17-7-9-20-8-6-12-24(18-20)30-23-10-4-3-5-11-23/h3-6,8,10-16,18-19H,7,9,17H2,1-2H3.
What are the key properties of 1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene has a molecular weight of 441.40 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene is sourced from PubChem (CID 21269733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).