(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate

C26H22O5 — CID 101338011

IUPAC(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
SMILESCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4ccc(=O)oc4c3)cc2)cc1
InChIInChI=1S/C26H22O5/c1-2-3-16-29-22-12-8-19(9-13-22)18-4-6-21(7-5-18)26(28)30-23-14-10-20-11-15-25(27)31-24(20)17-23/h4-15,17H,2-3,16H2,1H3
InChIKeyWQUAPUXYVHTKOB-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.86
Rot. Bonds7

About (2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate

(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate (PubChem CID 101338011) has the molecular formula C26H22O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
PubChem CID101338011
Molecular FormulaC26H22O5
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Name(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
SMILESCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4ccc(=O)oc4c3)cc2)cc1
InChIInChI=1S/C26H22O5/c1-2-3-16-29-22-12-8-19(9-13-22)18-4-6-21(7-5-18)26(28)30-23-14-10-20-11-15-25(27)31-24(20)17-23/h4-15,17H,2-3,16H2,1H3
InChIKeyWQUAPUXYVHTKOB-UHFFFAOYSA-N
XLogP5.86
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.86
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-decoxybenzoate
CID 101364816
(2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate
CID 59271098
(2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate
CID 102494277
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one
CID 91941162
[4-(4-pentoxyphenyl)phenyl] 6-oxopyran-3-carboxylate
CID 101367521
(2-oxochromen-7-yl) heptanoate
CID 87647336

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate?
The IUPAC name of (2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate (CID 101338011) is (2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate.
What is the SMILES notation for (2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate?
The canonical SMILES for (2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate is CCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4ccc(=O)oc4c3)cc2)cc1.
What is the InChIKey of (2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate?
The InChIKey is WQUAPUXYVHTKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O5/c1-2-3-16-29-22-12-8-19(9-13-22)18-4-6-21(7-5-18)26(28)30-23-14-10-20-11-15-25(27)31-24(20)17-23/h4-15,17H,2-3,16H2,1H3.
What are the key properties of (2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate?
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate has a molecular weight of 414.46 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate is sourced from PubChem (CID 101338011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).