(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).