tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate

C31H31N3O5 — CID 11720625

IUPACtert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccccc3)cc2NC(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C31H31N3O5/c1-31(2,3)39-30(37)34-17-15-33(16-18-34)26-14-13-22(21-9-5-4-6-10-21)20-25(26)32-28(35)24-19-23-11-7-8-12-27(23)38-29(24)36/h4-14,19-20H,15-18H2,1-3H3,(H,32,35)
InChIKeyBRJABFAZOKDLSK-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.77
Rot. Bonds4

About tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate (PubChem CID 11720625) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate
PubChem CID11720625
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Nametert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccccc3)cc2NC(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C31H31N3O5/c1-31(2,3)39-30(37)34-17-15-33(16-18-34)26-14-13-22(21-9-5-4-6-10-21)20-25(26)32-28(35)24-19-23-11-7-8-12-27(23)38-29(24)36/h4-14,19-20H,15-18H2,1-3H3,(H,32,35)
InChIKeyBRJABFAZOKDLSK-UHFFFAOYSA-N
XLogP5.77
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate (CID 11720625) is tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccccc3)cc2NC(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate?
The InChIKey is BRJABFAZOKDLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-31(2,3)39-30(37)34-17-15-33(16-18-34)26-14-13-22(21-9-5-4-6-10-21)20-25(26)32-28(35)24-19-23-11-7-8-12-27(23)38-29(24)36/h4-14,19-20H,15-18H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-oxochromene-3-carbonyl)amino]-4-phenylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 11720625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).