tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate

C28H33NO6 — CID 139926792

IUPACtert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OC(C)(C)C)oc23)cc1
InChIInChI=1S/C28H33NO6/c1-5-6-7-8-9-17-33-20-15-13-19(14-16-20)26(31)29-22-12-10-11-21-23(30)18-24(34-25(21)22)27(32)35-28(2,3)4/h10-16,18H,5-9,17H2,1-4H3,(H,29,31)
InChIKeyDVGFKKJJXHVXKE-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.35
Rot. Bonds10

About tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate

tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate (PubChem CID 139926792) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
PubChem CID139926792
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Nametert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OC(C)(C)C)oc23)cc1
InChIInChI=1S/C28H33NO6/c1-5-6-7-8-9-17-33-20-15-13-19(14-16-20)26(31)29-22-12-10-11-21-23(30)18-24(34-25(21)22)27(32)35-28(2,3)4/h10-16,18H,5-9,17H2,1-4H3,(H,29,31)
InChIKeyDVGFKKJJXHVXKE-UHFFFAOYSA-N
XLogP6.35
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.35
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

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
tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 139926708
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
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926808
4-heptoxy-N-naphthalen-1-ylbenzamide
CID 4950571
N-(4-oxochromen-8-yl)-4-propoxybenzamide
CID 22371146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The IUPAC name of tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate (CID 139926792) is tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The canonical SMILES for tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate is CCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OC(C)(C)C)oc23)cc1.
What is the InChIKey of tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The InChIKey is DVGFKKJJXHVXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-5-6-7-8-9-17-33-20-15-13-19(14-16-20)26(31)29-22-12-10-11-21-23(30)18-24(34-25(21)22)27(32)35-28(2,3)4/h10-16,18H,5-9,17H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate has a molecular weight of 479.57 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 139926792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).