2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate

C32H30O7 — CID 172538975

IUPAC2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate
SMILESCCCCC(CC)COC(=O)C(=O)c1ccc(Oc2ccc(C(=O)c3cc4ccccc4oc3=O)cc2)cc1
InChIInChI=1S/C32H30O7/c1-3-5-8-21(4-2)20-37-32(36)30(34)23-13-17-26(18-14-23)38-25-15-11-22(12-16-25)29(33)27-19-24-9-6-7-10-28(24)39-31(27)35/h6-7,9-19,21H,3-5,8,20H2,1-2H3
InChIKeyQTUHRCIQJMEIHX-UHFFFAOYSA-N
MW526.59 g/mol
LogP6.76
Rot. Bonds12

About 2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate

2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate (PubChem CID 172538975) has the molecular formula C32H30O7 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Name2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate
PubChem CID172538975
Molecular FormulaC32H30O7
Molecular Weight526.59 g/mol
Exact Mass526.20
IUPAC Name2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate
SMILESCCCCC(CC)COC(=O)C(=O)c1ccc(Oc2ccc(C(=O)c3cc4ccccc4oc3=O)cc2)cc1
InChIInChI=1S/C32H30O7/c1-3-5-8-21(4-2)20-37-32(36)30(34)23-13-17-26(18-14-23)38-25-15-11-22(12-16-25)29(33)27-19-24-9-6-7-10-28(24)39-31(27)35/h6-7,9-19,21H,3-5,8,20H2,1-2H3
InChIKeyQTUHRCIQJMEIHX-UHFFFAOYSA-N
XLogP6.76
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate
CID 175067132
3-(4-tert-butylbenzoyl)chromen-2-one
CID 132581750
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
CID 118478540
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
4-(2-oxochromene-3-carbonyl)benzonitrile
CID 12777069
ethane;hexane;propane;3-propanoylchromen-2-one
CID 142053416
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
S-butyl 2-oxochromene-3-carbothioate
CID 90645396
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086
3-(4-butoxybenzoyl)-8-methoxychromen-2-one
CID 53353118
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate?
The IUPAC name of 2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate (CID 172538975) is 2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate.
What is the SMILES notation for 2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate?
The canonical SMILES for 2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate is CCCCC(CC)COC(=O)C(=O)c1ccc(Oc2ccc(C(=O)c3cc4ccccc4oc3=O)cc2)cc1.
What is the InChIKey of 2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate?
The InChIKey is QTUHRCIQJMEIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O7/c1-3-5-8-21(4-2)20-37-32(36)30(34)23-13-17-26(18-14-23)38-25-15-11-22(12-16-25)29(33)27-19-24-9-6-7-10-28(24)39-31(27)35/h6-7,9-19,21H,3-5,8,20H2,1-2H3.
What are the key properties of 2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate?
2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate has a molecular weight of 526.59 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 172538975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).