9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate

C29H29Cl2NO3 — CID 100962222

IUPAC9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCOC(=O)c3cc(Cl)ccc3Cl)cc2)cc1
InChIInChI=1S/C29H29Cl2NO3/c30-25-14-17-28(31)27(20-25)29(33)35-19-7-5-3-1-2-4-6-18-34-26-15-12-24(13-16-26)23-10-8-22(21-32)9-11-23/h8-17,20H,1-7,18-19H2
InChIKeyOFFHWDNNJCCVHJ-UHFFFAOYSA-N
MW510.46 g/mol
LogP8.50
Rot. Bonds13

About 9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate

9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate (PubChem CID 100962222) has the molecular formula C29H29Cl2NO3 and a molecular weight of 510.46 g/mol. Its IUPAC name is 9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate.

Molecular Properties

Compound Name9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate
PubChem CID100962222
Molecular FormulaC29H29Cl2NO3
Molecular Weight510.46 g/mol
Exact Mass509.15
IUPAC Name9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCOC(=O)c3cc(Cl)ccc3Cl)cc2)cc1
InChIInChI=1S/C29H29Cl2NO3/c30-25-14-17-28(31)27(20-25)29(33)35-19-7-5-3-1-2-4-6-18-34-26-15-12-24(13-16-26)23-10-8-22(21-32)9-11-23/h8-17,20H,1-7,18-19H2
InChIKeyOFFHWDNNJCCVHJ-UHFFFAOYSA-N
XLogP8.50
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(4-cyanophenyl)phenoxy]heptyl 5-amino-2-[4-amino-2-[7-[4-(4-cyanophenyl)phenoxy]heptoxycarbonyl]phenyl]benzoate
CID 102383847
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
hexadecyl 2,5-dichlorobenzoate
CID 100931505
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol
CID 67197364
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate?
The IUPAC name of 9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate (CID 100962222) is 9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate.
What is the SMILES notation for 9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate?
The canonical SMILES for 9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate is N#Cc1ccc(-c2ccc(OCCCCCCCCCOC(=O)c3cc(Cl)ccc3Cl)cc2)cc1.
What is the InChIKey of 9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate?
The InChIKey is OFFHWDNNJCCVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2NO3/c30-25-14-17-28(31)27(20-25)29(33)35-19-7-5-3-1-2-4-6-18-34-26-15-12-24(13-16-26)23-10-8-22(21-32)9-11-23/h8-17,20H,1-7,18-19H2.
What are the key properties of 9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate?
9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate has a molecular weight of 510.46 g/mol, XLogP of 8.50, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-cyanophenyl)phenoxy]nonyl 2,5-dichlorobenzoate is sourced from PubChem (CID 100962222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).