[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

C30H29NO6 — CID 2377046

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccc(C(C)(C)C)cc4)cc3)ccc12
InChIInChI=1S/C30H29NO6/c1-19-15-28(33)37-26-16-24(13-14-25(19)26)35-17-20-5-7-21(8-6-20)29(34)36-18-27(32)31-23-11-9-22(10-12-23)30(2,3)4/h5-16H,17-18H2,1-4H3,(H,31,32)
InChIKeyDVIVJKGMXFIYFX-UHFFFAOYSA-N
MW499.56 g/mol
LogP5.77
Rot. Bonds7

About [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (PubChem CID 2377046) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
PubChem CID2377046
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccc(C(C)(C)C)cc4)cc3)ccc12
InChIInChI=1S/C30H29NO6/c1-19-15-28(33)37-26-16-24(13-14-25(19)26)35-17-20-5-7-21(8-6-20)29(34)36-18-27(32)31-23-11-9-22(10-12-23)30(2,3)4/h5-16H,17-18H2,1-4H3,(H,31,32)
InChIKeyDVIVJKGMXFIYFX-UHFFFAOYSA-N
XLogP5.77
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
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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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844259
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 29170588
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2095409
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 29170589
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 16503659
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2103075
ethyl 4-[[2-(4-methyl-2-oxochromen-6-yl)oxyacetyl]amino]benzoate
CID 1329212
N-(4-iodophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 1346536
N-(3,4-diethoxyphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 16551304
4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)benzamide
CID 2102682
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
CID 7841024
N-(2,3-dimethylphenyl)-4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzamide
CID 7946928

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (CID 2377046) is [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccc(C(C)(C)C)cc4)cc3)ccc12.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The InChIKey is DVIVJKGMXFIYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6/c1-19-15-28(33)37-26-16-24(13-14-25(19)26)35-17-20-5-7-21(8-6-20)29(34)36-18-27(32)31-23-11-9-22(10-12-23)30(2,3)4/h5-16H,17-18H2,1-4H3,(H,31,32).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate has a molecular weight of 499.56 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is sourced from PubChem (CID 2377046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).