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

C26H30O5 — CID 101364816

IUPAC(2-oxochromen-6-yl) 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C26H30O5/c1-2-3-4-5-6-7-8-9-18-29-22-13-10-20(11-14-22)26(28)30-23-15-16-24-21(19-23)12-17-25(27)31-24/h10-17,19H,2-9,18H2,1H3
InChIKeyLFSASOZSAXFDCX-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.53
Rot. Bonds12

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

(2-oxochromen-6-yl) 4-decoxybenzoate (PubChem CID 101364816) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is (2-oxochromen-6-yl) 4-decoxybenzoate.

Molecular Properties

Compound Name(2-oxochromen-6-yl) 4-decoxybenzoate
PubChem CID101364816
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name(2-oxochromen-6-yl) 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C26H30O5/c1-2-3-4-5-6-7-8-9-18-29-22-13-10-20(11-14-22)26(28)30-23-15-16-24-21(19-23)12-17-25(27)31-24/h10-17,19H,2-9,18H2,1H3
InChIKeyLFSASOZSAXFDCX-UHFFFAOYSA-N
XLogP6.53
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.53
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-hexoxybenzoate
CID 101271513
(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-decoxybenzoate?
The IUPAC name of (2-oxochromen-6-yl) 4-decoxybenzoate (CID 101364816) is (2-oxochromen-6-yl) 4-decoxybenzoate.
What is the SMILES notation for (2-oxochromen-6-yl) 4-decoxybenzoate?
The canonical SMILES for (2-oxochromen-6-yl) 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc3oc(=O)ccc3c2)cc1.
What is the InChIKey of (2-oxochromen-6-yl) 4-decoxybenzoate?
The InChIKey is LFSASOZSAXFDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5/c1-2-3-4-5-6-7-8-9-18-29-22-13-10-20(11-14-22)26(28)30-23-15-16-24-21(19-23)12-17-25(27)31-24/h10-17,19H,2-9,18H2,1H3.
What are the key properties of (2-oxochromen-6-yl) 4-decoxybenzoate?
(2-oxochromen-6-yl) 4-decoxybenzoate has a molecular weight of 422.52 g/mol, XLogP of 6.53, 12 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-decoxybenzoate is sourced from PubChem (CID 101364816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).