(2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate

C28H31NO6 — CID 3761289

IUPAC(2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)CC1
InChIInChI=1S/C28H31NO6/c1-28(2,3)35-27(32)29-17-18-9-11-20(12-10-18)25(30)33-22-14-13-21-15-23(19-7-5-4-6-8-19)26(31)34-24(21)16-22/h4-8,13-16,18,20H,9-12,17H2,1-3H3,(H,29,32)
InChIKeyAVYDMCSEIJLISV-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.70
Rot. Bonds5

About (2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate

(2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 3761289) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID3761289
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)CC1
InChIInChI=1S/C28H31NO6/c1-28(2,3)35-27(32)29-17-18-9-11-20(12-10-18)25(30)33-22-14-13-21-15-23(19-7-5-4-6-8-19)26(31)34-24(21)16-22/h4-8,13-16,18,20H,9-12,17H2,1-3H3,(H,29,32)
InChIKeyAVYDMCSEIJLISV-UHFFFAOYSA-N
XLogP5.70
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3791335
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3350467
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3747617
(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3847165
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate
CID 22823403
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[4-(1,7-diphenylheptan-4-ylcarbamoyl)cyclohexyl]methyl]carbamate
CID 59898570
[3-(butylcarbamoyl)-2-oxochromen-7-yl] cyclohexanecarboxylate
CID 19182001
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one
CID 87521157
2-O-tert-butyl 1-O-(2-oxo-4-phenylchromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 23880503

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate (CID 3761289) is (2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)CC1.
What is the InChIKey of (2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is AVYDMCSEIJLISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-28(2,3)35-27(32)29-17-18-9-11-20(12-10-18)25(30)33-22-14-13-21-15-23(19-7-5-4-6-8-19)26(31)34-24(21)16-22/h4-8,13-16,18,20H,9-12,17H2,1-3H3,(H,29,32).
What are the key properties of (2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
(2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 3761289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).