methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate

C28H25NO6 — CID 10116174

IUPACmethyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2o1
InChIInChI=1S/C28H25NO6/c1-33-28(32)25-18-24(30)22-11-7-12-23(26(22)35-25)29-27(31)20-13-15-21(16-14-20)34-17-6-5-10-19-8-3-2-4-9-19/h2-4,7-9,11-16,18H,5-6,10,17H2,1H3,(H,29,31)
InChIKeyMFUOUULBBZJRKL-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.23
Rot. Bonds9

About methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate

methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate (PubChem CID 10116174) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
PubChem CID10116174
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Namemethyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2o1
InChIInChI=1S/C28H25NO6/c1-33-28(32)25-18-24(30)22-11-7-12-23(26(22)35-25)29-27(31)20-13-15-21(16-14-20)34-17-6-5-10-19-8-3-2-4-9-19/h2-4,7-9,11-16,18H,5-6,10,17H2,1H3,(H,29,31)
InChIKeyMFUOUULBBZJRKL-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

tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 139926708
methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926774
pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926778
butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926806
ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926727
8-[(4-heptoxybenzoyl)amino]-N-hydroxy-4-oxochromene-2-carboxamide
CID 139926820
N-hydroxy-8-[(4-nonoxybenzoyl)amino]-4-oxochromene-2-carboxamide
CID 139926830
butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926756
tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926792
2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926808
N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
CID 15087141
ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate
CID 22924435

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate?
The IUPAC name of methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate (CID 10116174) is methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate?
The canonical SMILES for methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate is COC(=O)c1cc(=O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2o1.
What is the InChIKey of methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate?
The InChIKey is MFUOUULBBZJRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-33-28(32)25-18-24(30)22-11-7-12-23(26(22)35-25)29-27(31)20-13-15-21(16-14-20)34-17-6-5-10-19-8-3-2-4-9-19/h2-4,7-9,11-16,18H,5-6,10,17H2,1H3,(H,29,31).
What are the key properties of methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate?
methyl 4-oxo-8-[[4-(4-phenylbutoxy)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 methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate is sourced from PubChem (CID 10116174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).