[4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate

C37H52O5 — CID 126606440

IUPAC[4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESCCc1ccc(-c2cc3ccc(OC(C)(C)CC(C)(C)OC(=O)C(CC(C)(C)C)C(C)(C)C)cc3oc2=O)c(CC)c1
InChIInChI=1S/C37H52O5/c1-13-24-15-18-28(25(14-2)19-24)29-20-26-16-17-27(21-31(26)40-32(29)38)41-36(9,10)23-37(11,12)42-33(39)30(35(6,7)8)22-34(3,4)5/h15-21,30H,13-14,22-23H2,1-12H3
InChIKeyCWBDZQDSPHYFAL-UHFFFAOYSA-N
MW576.82 g/mol
LogP9.55
Rot. Bonds10

About [4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate

[4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 126606440) has the molecular formula C37H52O5 and a molecular weight of 576.82 g/mol. Its IUPAC name is [4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID126606440
Molecular FormulaC37H52O5
Molecular Weight576.82 g/mol
Exact Mass576.38
IUPAC Name[4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESCCc1ccc(-c2cc3ccc(OC(C)(C)CC(C)(C)OC(=O)C(CC(C)(C)C)C(C)(C)C)cc3oc2=O)c(CC)c1
InChIInChI=1S/C37H52O5/c1-13-24-15-18-28(25(14-2)19-24)29-20-26-16-17-27(21-31(26)40-32(29)38)41-36(9,10)23-37(11,12)42-33(39)30(35(6,7)8)22-34(3,4)5/h15-21,30H,13-14,22-23H2,1-12H3
InChIKeyCWBDZQDSPHYFAL-UHFFFAOYSA-N
XLogP9.55
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of [4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate (CID 126606440) is [4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for [4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for [4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate is CCc1ccc(-c2cc3ccc(OC(C)(C)CC(C)(C)OC(=O)C(CC(C)(C)C)C(C)(C)C)cc3oc2=O)c(CC)c1.
What is the InChIKey of [4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is CWBDZQDSPHYFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O5/c1-13-24-15-18-28(25(14-2)19-24)29-20-26-16-17-27(21-31(26)40-32(29)38)41-36(9,10)23-37(11,12)42-33(39)30(35(6,7)8)22-34(3,4)5/h15-21,30H,13-14,22-23H2,1-12H3.
What are the key properties of [4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate?
[4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 576.82 g/mol, XLogP of 9.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 126606440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).