[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate

C28H28N2O5 — CID 10553699

IUPAC[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIInChI=1S/C28H28N2O5/c1-29-28(32)34-23-11-6-8-20(16-23)19-30(2)14-7-15-33-22-12-13-24-25(31)18-26(35-27(24)17-22)21-9-4-3-5-10-21/h3-6,8-13,16-18H,7,14-15,19H2,1-2H3,(H,29,32)
InChIKeyRDDTTZUMDKWHJZ-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.08
Rot. Bonds9

About [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 10553699) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID10553699
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIInChI=1S/C28H28N2O5/c1-29-28(32)34-23-11-6-8-20(16-23)19-30(2)14-7-15-33-22-12-13-24-25(31)18-26(35-27(24)17-22)21-9-4-3-5-10-21/h3-6,8-13,16-18H,7,14-15,19H2,1-2H3,(H,29,32)
InChIKeyRDDTTZUMDKWHJZ-UHFFFAOYSA-N
XLogP5.08
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate (CID 10553699) is [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1.
What is the InChIKey of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is RDDTTZUMDKWHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-29-28(32)34-23-11-6-8-20(16-23)19-30(2)14-7-15-33-22-12-13-24-25(31)18-26(35-27(24)17-22)21-9-4-3-5-10-21/h3-6,8-13,16-18H,7,14-15,19H2,1-2H3,(H,29,32).
What are the key properties of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 472.54 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 10553699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).