methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate

C24H25NO6 — CID 139926774

IUPACmethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OC)oc23)cc1
InChIInChI=1S/C24H25NO6/c1-3-4-5-6-14-30-17-12-10-16(11-13-17)23(27)25-19-9-7-8-18-20(26)15-21(24(28)29-2)31-22(18)19/h7-13,15H,3-6,14H2,1-2H3,(H,25,27)
InChIKeyXFGCHINRJARMQQ-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.79
Rot. Bonds9

About methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate

methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate (PubChem CID 139926774) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
PubChem CID139926774
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Namemethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OC)oc23)cc1
InChIInChI=1S/C24H25NO6/c1-3-4-5-6-14-30-17-12-10-16(11-13-17)23(27)25-19-9-7-8-18-20(26)15-21(24(28)29-2)31-22(18)19/h7-13,15H,3-6,14H2,1-2H3,(H,25,27)
InChIKeyXFGCHINRJARMQQ-UHFFFAOYSA-N
XLogP4.79
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.79
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

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
tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926792
8-[(4-heptoxybenzoyl)amino]-N-hydroxy-4-oxochromene-2-carboxamide
CID 139926820
N-hydroxy-8-[(4-nonoxybenzoyl)amino]-4-oxochromene-2-carboxamide
CID 139926830
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926756
tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 139926708
2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926808
4-heptoxy-N-naphthalen-1-ylbenzamide
CID 4950571
methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate
CID 108768094

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The IUPAC name of methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate (CID 139926774) is methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate.
What is the SMILES notation for methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The canonical SMILES for methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate is CCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OC)oc23)cc1.
What is the InChIKey of methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The InChIKey is XFGCHINRJARMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-3-4-5-6-14-30-17-12-10-16(11-13-17)23(27)25-19-9-7-8-18-20(26)15-21(24(28)29-2)31-22(18)19/h7-13,15H,3-6,14H2,1-2H3,(H,25,27).
What are the key properties of methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 139926774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).