[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate

C26H27NO8 — CID 170319662

IUPAC[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3ccc(CCNC(=O)OC(C)(C)C)cc3)cc2c1
InChIInChI=1S/C26H27NO8/c1-16(28)32-15-18-7-10-22-19(13-18)14-21(24(30)34-22)23(29)33-20-8-5-17(6-9-20)11-12-27-25(31)35-26(2,3)4/h5-10,13-14H,11-12,15H2,1-4H3,(H,27,31)
InChIKeyLUSOGXYJSRLICU-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.14
Rot. Bonds7

About [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate

[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate (PubChem CID 170319662) has the molecular formula C26H27NO8 and a molecular weight of 481.50 g/mol. Its IUPAC name is [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
PubChem CID170319662
Molecular FormulaC26H27NO8
Molecular Weight481.50 g/mol
Exact Mass481.17
IUPAC Name[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3ccc(CCNC(=O)OC(C)(C)C)cc3)cc2c1
InChIInChI=1S/C26H27NO8/c1-16(28)32-15-18-7-10-22-19(13-18)14-21(24(30)34-22)23(29)33-20-8-5-17(6-9-20)11-12-27-25(31)35-26(2,3)4/h5-10,13-14H,11-12,15H2,1-4H3,(H,27,31)
InChIKeyLUSOGXYJSRLICU-UHFFFAOYSA-N
XLogP4.14
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170567445
tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 170567471
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 86720174
[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
CID 170567465
(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 144511532
tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate
CID 170567446
[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide
CID 163670495
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate (CID 170319662) is [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate is CC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3ccc(CCNC(=O)OC(C)(C)C)cc3)cc2c1.
What is the InChIKey of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The InChIKey is LUSOGXYJSRLICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO8/c1-16(28)32-15-18-7-10-22-19(13-18)14-21(24(30)34-22)23(29)33-20-8-5-17(6-9-20)11-12-27-25(31)35-26(2,3)4/h5-10,13-14H,11-12,15H2,1-4H3,(H,27,31).
What are the key properties of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 170319662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).