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

C32H33NO6 — CID 3791335

IUPAC(3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3cc(-c4ccc5ccccc5c4)c(=O)oc3c2)CC1
InChIInChI=1S/C32H33NO6/c1-32(2,3)39-31(36)33-19-20-8-10-22(11-9-20)29(34)37-26-15-14-25-17-27(30(35)38-28(25)18-26)24-13-12-21-6-4-5-7-23(21)16-24/h4-7,12-18,20,22H,8-11,19H2,1-3H3,(H,33,36)
InChIKeyQUQCLAGFMSTMHT-UHFFFAOYSA-N
MW527.62 g/mol
LogP6.85
Rot. Bonds5

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

(3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 3791335) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID3791335
Molecular FormulaC32H33NO6
Molecular Weight527.62 g/mol
Exact Mass527.23
IUPAC Name(3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3cc(-c4ccc5ccccc5c4)c(=O)oc3c2)CC1
InChIInChI=1S/C32H33NO6/c1-32(2,3)39-31(36)33-19-20-8-10-22(11-9-20)29(34)37-26-15-14-25-17-27(30(35)38-28(25)18-26)24-13-12-21-6-4-5-7-23(21)16-24/h4-7,12-18,20,22H,8-11,19H2,1-3H3,(H,33,36)
InChIKeyQUQCLAGFMSTMHT-UHFFFAOYSA-N
XLogP6.85
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.85
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'}

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Related Compounds

(2-oxo-3-phenylchromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3761289
[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
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate
CID 157204723
[3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate
CID 4964484
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097
(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
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate
CID 44963598

Frequently Asked Questions

What is the IUPAC name of (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate (CID 3791335) is (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3cc(-c4ccc5ccccc5c4)c(=O)oc3c2)CC1.
What is the InChIKey of (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is QUQCLAGFMSTMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO6/c1-32(2,3)39-31(36)33-19-20-8-10-22(11-9-20)29(34)37-26-15-14-25-17-27(30(35)38-28(25)18-26)24-13-12-21-6-4-5-7-23(21)16-24/h4-7,12-18,20,22H,8-11,19H2,1-3H3,(H,33,36).
What are the key properties of (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
(3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 3791335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).