(2-nitrophenyl) hexadecanoate

C22H35NO4 — CID 4072416

IUPAC(2-nitrophenyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22(24)27-21-18-16-15-17-20(21)23(25)26/h15-18H,2-14,19H2,1H3
InChIKeyGOOWMQLOYNJICV-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.98
Rot. Bonds16

About (2-nitrophenyl) hexadecanoate

(2-nitrophenyl) hexadecanoate (PubChem CID 4072416) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is (2-nitrophenyl) hexadecanoate.

Molecular Properties

Compound Name(2-nitrophenyl) hexadecanoate
PubChem CID4072416
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name(2-nitrophenyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22(24)27-21-18-16-15-17-20(21)23(25)26/h15-18H,2-14,19H2,1H3
InChIKeyGOOWMQLOYNJICV-UHFFFAOYSA-N
XLogP6.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate
CID 91711376
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
(2-nitro-3-pentadecylphenyl) pentadecanoate
CID 102468328
(2-nitrophenyl) pent-4-ynoate
CID 137365147
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
CID 91712671
(2,4-dinitrophenyl) pentanoate
CID 71404931
(2-ethoxy-6-nitrophenyl) pentanoate
CID 91273218
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) hexadecanoate?
The IUPAC name of (2-nitrophenyl) hexadecanoate (CID 4072416) is (2-nitrophenyl) hexadecanoate.
What is the SMILES notation for (2-nitrophenyl) hexadecanoate?
The canonical SMILES for (2-nitrophenyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl) hexadecanoate?
The InChIKey is GOOWMQLOYNJICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22(24)27-21-18-16-15-17-20(21)23(25)26/h15-18H,2-14,19H2,1H3.
What are the key properties of (2-nitrophenyl) hexadecanoate?
(2-nitrophenyl) hexadecanoate has a molecular weight of 377.53 g/mol, XLogP of 6.98, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) hexadecanoate is sourced from PubChem (CID 4072416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).