13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate

C27H39IO5 — CID 167118216

IUPAC13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
SMILESCCCC(I)C(=O)OCCCCCCCCCCCCCOc1cc(=O)oc2ccccc12
InChIInChI=1S/C27H39IO5/c1-2-16-23(28)27(30)32-20-15-11-9-7-5-3-4-6-8-10-14-19-31-25-21-26(29)33-24-18-13-12-17-22(24)25/h12-13,17-18,21,23H,2-11,14-16,19-20H2,1H3
InChIKeyWEDLLJQCIOVNAI-UHFFFAOYSA-N
MW570.51 g/mol
LogP7.61
Rot. Bonds18

About 13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate

13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate (PubChem CID 167118216) has the molecular formula C27H39IO5 and a molecular weight of 570.51 g/mol. Its IUPAC name is 13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate.

Molecular Properties

Compound Name13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
PubChem CID167118216
Molecular FormulaC27H39IO5
Molecular Weight570.51 g/mol
Exact Mass570.18
IUPAC Name13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
SMILESCCCC(I)C(=O)OCCCCCCCCCCCCCOc1cc(=O)oc2ccccc12
InChIInChI=1S/C27H39IO5/c1-2-16-23(28)27(30)32-20-15-11-9-7-5-3-4-6-8-10-14-19-31-25-21-26(29)33-24-18-13-12-17-22(24)25/h12-13,17-18,21,23H,2-11,14-16,19-20H2,1H3
InChIKeyWEDLLJQCIOVNAI-UHFFFAOYSA-N
XLogP7.61
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.51
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate
CID 167114866
N-hydroxy-6-(2-oxochromen-4-yl)oxyhexanamide
CID 169095175
2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate
CID 164525341
4-ethoxychromen-2-one
CID 688703
N-[2-(2-oxochromen-4-yl)oxyethyl]acetamide
CID 11311185
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride
CID 158605000
(2-oxochromen-4-yl) 2,2-dichloroacetate
CID 119090067
7-(2-oxochromen-4-yl)sulfanylheptyl propanoate
CID 167114857

Frequently Asked Questions

What is the IUPAC name of 13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate?
The IUPAC name of 13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate (CID 167118216) is 13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate.
What is the SMILES notation for 13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate?
The canonical SMILES for 13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate is CCCC(I)C(=O)OCCCCCCCCCCCCCOc1cc(=O)oc2ccccc12.
What is the InChIKey of 13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate?
The InChIKey is WEDLLJQCIOVNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39IO5/c1-2-16-23(28)27(30)32-20-15-11-9-7-5-3-4-6-8-10-14-19-31-25-21-26(29)33-24-18-13-12-17-22(24)25/h12-13,17-18,21,23H,2-11,14-16,19-20H2,1H3.
What are the key properties of 13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate?
13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate has a molecular weight of 570.51 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate is sourced from PubChem (CID 167118216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).