(3-chloro-2-nonanoyloxyphenyl) nonanoate

C24H37ClO4 — CID 140675728

IUPAC(3-chloro-2-nonanoyloxyphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1cccc(Cl)c1OC(=O)CCCCCCCC
InChIInChI=1S/C24H37ClO4/c1-3-5-7-9-11-13-18-22(26)28-21-17-15-16-20(25)24(21)29-23(27)19-14-12-10-8-6-4-2/h15-17H,3-14,18-19H2,1-2H3
InChIKeyILQJFJWBARGATQ-UHFFFAOYSA-N
MW425.01 g/mol
LogP7.65
Rot. Bonds16

About (3-chloro-2-nonanoyloxyphenyl) nonanoate

(3-chloro-2-nonanoyloxyphenyl) nonanoate (PubChem CID 140675728) has the molecular formula C24H37ClO4 and a molecular weight of 425.01 g/mol. Its IUPAC name is (3-chloro-2-nonanoyloxyphenyl) nonanoate.

Molecular Properties

Compound Name(3-chloro-2-nonanoyloxyphenyl) nonanoate
PubChem CID140675728
Molecular FormulaC24H37ClO4
Molecular Weight425.01 g/mol
Exact Mass424.24
IUPAC Name(3-chloro-2-nonanoyloxyphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1cccc(Cl)c1OC(=O)CCCCCCCC
InChIInChI=1S/C24H37ClO4/c1-3-5-7-9-11-13-18-22(26)28-21-17-15-16-20(25)24(21)29-23(27)19-14-12-10-8-6-4-2/h15-17H,3-14,18-19H2,1-2H3
InChIKeyILQJFJWBARGATQ-UHFFFAOYSA-N
XLogP7.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.01
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2-chloro-6-(1-phenylethoxy)phenyl] pentanoate
CID 70628580

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-nonanoyloxyphenyl) nonanoate?
The IUPAC name of (3-chloro-2-nonanoyloxyphenyl) nonanoate (CID 140675728) is (3-chloro-2-nonanoyloxyphenyl) nonanoate.
What is the SMILES notation for (3-chloro-2-nonanoyloxyphenyl) nonanoate?
The canonical SMILES for (3-chloro-2-nonanoyloxyphenyl) nonanoate is CCCCCCCCC(=O)Oc1cccc(Cl)c1OC(=O)CCCCCCCC.
What is the InChIKey of (3-chloro-2-nonanoyloxyphenyl) nonanoate?
The InChIKey is ILQJFJWBARGATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClO4/c1-3-5-7-9-11-13-18-22(26)28-21-17-15-16-20(25)24(21)29-23(27)19-14-12-10-8-6-4-2/h15-17H,3-14,18-19H2,1-2H3.
What are the key properties of (3-chloro-2-nonanoyloxyphenyl) nonanoate?
(3-chloro-2-nonanoyloxyphenyl) nonanoate has a molecular weight of 425.01 g/mol, XLogP of 7.65, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-nonanoyloxyphenyl) nonanoate is sourced from PubChem (CID 140675728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).