(2-oxochromen-6-yl) 4-hexoxybenzoate

C22H22O5 — CID 101271513

IUPAC(2-oxochromen-6-yl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C22H22O5/c1-2-3-4-5-14-25-18-9-6-16(7-10-18)22(24)26-19-11-12-20-17(15-19)8-13-21(23)27-20/h6-13,15H,2-5,14H2,1H3
InChIKeyJUKYMNWYORDNDA-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.97
Rot. Bonds8

About (2-oxochromen-6-yl) 4-hexoxybenzoate

(2-oxochromen-6-yl) 4-hexoxybenzoate (PubChem CID 101271513) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is (2-oxochromen-6-yl) 4-hexoxybenzoate.

Molecular Properties

Compound Name(2-oxochromen-6-yl) 4-hexoxybenzoate
PubChem CID101271513
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(2-oxochromen-6-yl) 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C22H22O5/c1-2-3-4-5-14-25-18-9-6-16(7-10-18)22(24)26-19-11-12-20-17(15-19)8-13-21(23)27-20/h6-13,15H,2-5,14H2,1H3
InChIKeyJUKYMNWYORDNDA-UHFFFAOYSA-N
XLogP4.97
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-6-yl) 4-decoxybenzoate
CID 101364816
(2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate
CID 102494277
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate
CID 101397951

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-6-yl) 4-hexoxybenzoate?
The IUPAC name of (2-oxochromen-6-yl) 4-hexoxybenzoate (CID 101271513) is (2-oxochromen-6-yl) 4-hexoxybenzoate.
What is the SMILES notation for (2-oxochromen-6-yl) 4-hexoxybenzoate?
The canonical SMILES for (2-oxochromen-6-yl) 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc3oc(=O)ccc3c2)cc1.
What is the InChIKey of (2-oxochromen-6-yl) 4-hexoxybenzoate?
The InChIKey is JUKYMNWYORDNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-2-3-4-5-14-25-18-9-6-16(7-10-18)22(24)26-19-11-12-20-17(15-19)8-13-21(23)27-20/h6-13,15H,2-5,14H2,1H3.
What are the key properties of (2-oxochromen-6-yl) 4-hexoxybenzoate?
(2-oxochromen-6-yl) 4-hexoxybenzoate has a molecular weight of 366.41 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-6-yl) 4-hexoxybenzoate is sourced from PubChem (CID 101271513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).