ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate

C28H25NO6 — CID 22924435

IUPACethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(NC(=O)c3ccc(OCCCc4ccccc4)cc3)ccc2o1
InChIInChI=1S/C28H25NO6/c1-2-33-28(32)26-18-24(30)23-17-21(12-15-25(23)35-26)29-27(31)20-10-13-22(14-11-20)34-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18H,2,6,9,16H2,1H3,(H,29,31)
InChIKeyFNOHYLKYZVPANG-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.23
Rot. Bonds9

About ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate

ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate (PubChem CID 22924435) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate
PubChem CID22924435
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Nameethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2cc(NC(=O)c3ccc(OCCCc4ccccc4)cc3)ccc2o1
InChIInChI=1S/C28H25NO6/c1-2-33-28(32)26-18-24(30)23-17-21(12-15-25(23)35-26)29-27(31)20-10-13-22(14-11-20)34-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18H,2,6,9,16H2,1H3,(H,29,31)
InChIKeyFNOHYLKYZVPANG-UHFFFAOYSA-N
XLogP5.23
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-benzamido-4-oxochromene-2-carboxylate
CID 22471894
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 42969814
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959
N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130114
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926727
ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
CID 169244606
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999
ethyl 4-oxo-8-[[4-(4-phenylbutoxy)phenyl]methylperoxy]chromene-2-carboxylate
CID 142642799
tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 139926708
(4-benzamidophenyl) 4-oxochromene-2-carboxylate
CID 34736141

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate?
The IUPAC name of ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate (CID 22924435) is ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate is CCOC(=O)c1cc(=O)c2cc(NC(=O)c3ccc(OCCCc4ccccc4)cc3)ccc2o1.
What is the InChIKey of ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate?
The InChIKey is FNOHYLKYZVPANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-2-33-28(32)26-18-24(30)23-17-21(12-15-25(23)35-26)29-27(31)20-10-13-22(14-11-20)34-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18H,2,6,9,16H2,1H3,(H,29,31).
What are the key properties of ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate?
ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate is sourced from PubChem (CID 22924435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).