(2-chlorophenyl) (4-nonylphenyl) carbonate

C22H27ClO3 — CID 22994736

IUPAC(2-chlorophenyl) (4-nonylphenyl) carbonate
SMILESCCCCCCCCCc1ccc(OC(=O)Oc2ccccc2Cl)cc1
InChIInChI=1S/C22H27ClO3/c1-2-3-4-5-6-7-8-11-18-14-16-19(17-15-18)25-22(24)26-21-13-10-9-12-20(21)23/h9-10,12-17H,2-8,11H2,1H3
InChIKeyLWSXVZXWBXMGNZ-UHFFFAOYSA-N
MW374.91 g/mol
LogP7.21
Rot. Bonds10

About (2-chlorophenyl) (4-nonylphenyl) carbonate

(2-chlorophenyl) (4-nonylphenyl) carbonate (PubChem CID 22994736) has the molecular formula C22H27ClO3 and a molecular weight of 374.91 g/mol. Its IUPAC name is (2-chlorophenyl) (4-nonylphenyl) carbonate.

Molecular Properties

Compound Name(2-chlorophenyl) (4-nonylphenyl) carbonate
PubChem CID22994736
Molecular FormulaC22H27ClO3
Molecular Weight374.91 g/mol
Exact Mass374.16
IUPAC Name(2-chlorophenyl) (4-nonylphenyl) carbonate
SMILESCCCCCCCCCc1ccc(OC(=O)Oc2ccccc2Cl)cc1
InChIInChI=1S/C22H27ClO3/c1-2-3-4-5-6-7-8-11-18-14-16-19(17-15-18)25-22(24)26-21-13-10-9-12-20(21)23/h9-10,12-17H,2-8,11H2,1H3
InChIKeyLWSXVZXWBXMGNZ-UHFFFAOYSA-N
XLogP7.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
[4-(2-chlorophenoxy)carbonyloxyphenyl]methylazanium
CID 140708042
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
butyl (4-decylphenyl) carbonate
CID 118690266
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
(4-decylphenyl) heptyl carbonate
CID 118690290
ethyl (4-pentylphenyl) carbonate
CID 118690159
(4-decylphenyl) acetate
CID 57064765
(2-chlorophenyl) (4-propan-2-yloxyphenyl) carbonate
CID 21467853
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (4-nonylphenyl) carbonate?
The IUPAC name of (2-chlorophenyl) (4-nonylphenyl) carbonate (CID 22994736) is (2-chlorophenyl) (4-nonylphenyl) carbonate.
What is the SMILES notation for (2-chlorophenyl) (4-nonylphenyl) carbonate?
The canonical SMILES for (2-chlorophenyl) (4-nonylphenyl) carbonate is CCCCCCCCCc1ccc(OC(=O)Oc2ccccc2Cl)cc1.
What is the InChIKey of (2-chlorophenyl) (4-nonylphenyl) carbonate?
The InChIKey is LWSXVZXWBXMGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO3/c1-2-3-4-5-6-7-8-11-18-14-16-19(17-15-18)25-22(24)26-21-13-10-9-12-20(21)23/h9-10,12-17H,2-8,11H2,1H3.
What are the key properties of (2-chlorophenyl) (4-nonylphenyl) carbonate?
(2-chlorophenyl) (4-nonylphenyl) carbonate has a molecular weight of 374.91 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) (4-nonylphenyl) carbonate is sourced from PubChem (CID 22994736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).