[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C26H28ClNO6 — CID 3842322

IUPAC[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1
InChIInChI=1S/C26H28ClNO6/c1-15(2)12-21(28-25(31)34-26(3,4)5)24(30)33-18-10-11-19-22(13-18)32-14-20(23(19)29)16-6-8-17(27)9-7-16/h6-11,13-15,21H,12H2,1-5H3,(H,28,31)
InChIKeyMLYIIBWJQFUKAW-UHFFFAOYSA-N
MW485.96 g/mol
LogP5.96
Rot. Bonds6

About [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 3842322) has the molecular formula C26H28ClNO6 and a molecular weight of 485.96 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID3842322
Molecular FormulaC26H28ClNO6
Molecular Weight485.96 g/mol
Exact Mass485.16
IUPAC Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1
InChIInChI=1S/C26H28ClNO6/c1-15(2)12-21(28-25(31)34-26(3,4)5)24(30)33-18-10-11-19-22(13-18)32-14-20(23(19)29)16-6-8-17(27)9-7-16/h6-11,13-15,21H,12H2,1-5H3,(H,28,31)
InChIKeyMLYIIBWJQFUKAW-UHFFFAOYSA-N
XLogP5.96
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-nitrophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3819689
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 3719095
[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 92851479
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 124587019
(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3792783
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629
(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
N-(1-hydroxy-4-methylpentan-2-yl)-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 163082505
[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 3794746
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 2017522

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 3842322) is [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is MLYIIBWJQFUKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO6/c1-15(2)12-21(28-25(31)34-26(3,4)5)24(30)33-18-10-11-19-22(13-18)32-14-20(23(19)29)16-6-8-17(27)9-7-16/h6-11,13-15,21H,12H2,1-5H3,(H,28,31).
What are the key properties of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 485.96 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 3842322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).