7-octoxy-2-oxochromene-3-carboxylic acid

C18H22O5 — CID 21182395

IUPAC7-octoxy-2-oxochromene-3-carboxylic acid
SMILESCCCCCCCCOc1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C18H22O5/c1-2-3-4-5-6-7-10-22-14-9-8-13-11-15(17(19)20)18(21)23-16(13)12-14/h8-9,11-12H,2-7,10H2,1H3,(H,19,20)
InChIKeyAPKYVNBTBYUCAR-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.23
Rot. Bonds9

About 7-octoxy-2-oxochromene-3-carboxylic acid

7-octoxy-2-oxochromene-3-carboxylic acid (PubChem CID 21182395) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 7-octoxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-octoxy-2-oxochromene-3-carboxylic acid
PubChem CID21182395
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name7-octoxy-2-oxochromene-3-carboxylic acid
SMILESCCCCCCCCOc1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C18H22O5/c1-2-3-4-5-6-7-10-22-14-9-8-13-11-15(17(19)20)18(21)23-16(13)12-14/h8-9,11-12H,2-7,10H2,1H3,(H,19,20)
InChIKeyAPKYVNBTBYUCAR-UHFFFAOYSA-N
XLogP4.23
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-7-butoxychromen-2-one
CID 166072598
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
(4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate
CID 102448741
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263306
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
4-decoxy-2-hexoxybenzoic acid
CID 141156533
[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
CID 143982034
N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263305
3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one
CID 89317094
7-cyclobutyloxy-2-oxochromene-3-carboxylic acid
CID 166609266

Frequently Asked Questions

What is the IUPAC name of 7-octoxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-octoxy-2-oxochromene-3-carboxylic acid (CID 21182395) is 7-octoxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-octoxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-octoxy-2-oxochromene-3-carboxylic acid is CCCCCCCCOc1ccc2cc(C(=O)O)c(=O)oc2c1.
What is the InChIKey of 7-octoxy-2-oxochromene-3-carboxylic acid?
The InChIKey is APKYVNBTBYUCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-2-3-4-5-6-7-10-22-14-9-8-13-11-15(17(19)20)18(21)23-16(13)12-14/h8-9,11-12H,2-7,10H2,1H3,(H,19,20).
What are the key properties of 7-octoxy-2-oxochromene-3-carboxylic acid?
7-octoxy-2-oxochromene-3-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-octoxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 21182395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).