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

C31H31NO6 — CID 139926708

IUPACtert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(=O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2o1
InChIInChI=1S/C31H31NO6/c1-31(2,3)38-30(35)27-20-26(33)24-13-9-14-25(28(24)37-27)32-29(34)22-15-17-23(18-16-22)36-19-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-18,20H,7-8,12,19H2,1-3H3,(H,32,34)
InChIKeyKVHRXCZNOZSVRK-UHFFFAOYSA-N
MW513.59 g/mol
LogP6.40
Rot. Bonds9

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

tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate (PubChem CID 139926708) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
PubChem CID139926708
Molecular FormulaC31H31NO6
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Nametert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(=O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2o1
InChIInChI=1S/C31H31NO6/c1-31(2,3)38-30(35)27-20-26(33)24-13-9-14-25(28(24)37-27)32-29(34)22-15-17-23(18-16-22)36-19-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-18,20H,7-8,12,19H2,1-3H3,(H,32,34)
InChIKeyKVHRXCZNOZSVRK-UHFFFAOYSA-N
XLogP6.40
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 56.40
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 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926792
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
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
ditert-butyl (E)-2-[2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]but-2-enedioate
CID 139926393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate?
The IUPAC name of tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate (CID 139926708) is tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate is CC(C)(C)OC(=O)c1cc(=O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2o1.
What is the InChIKey of tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate?
The InChIKey is KVHRXCZNOZSVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO6/c1-31(2,3)38-30(35)27-20-26(33)24-13-9-14-25(28(24)37-27)32-29(34)22-15-17-23(18-16-22)36-19-8-7-12-21-10-5-4-6-11-21/h4-6,9-11,13-18,20H,7-8,12,19H2,1-3H3,(H,32,34).
What are the key properties of tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate?
tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate has a molecular weight of 513.59 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate is sourced from PubChem (CID 139926708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).