4-(methylaminomethyl)-7-phenylmethoxychromen-2-one

C18H17NO3 — CID 44541752

IUPAC4-(methylaminomethyl)-7-phenylmethoxychromen-2-one
SMILESCNCc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C18H17NO3/c1-19-11-14-9-18(20)22-17-10-15(7-8-16(14)17)21-12-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3
InChIKeyULGCVCJWEFBDKS-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.09
Rot. Bonds5

About 4-(methylaminomethyl)-7-phenylmethoxychromen-2-one

4-(methylaminomethyl)-7-phenylmethoxychromen-2-one (PubChem CID 44541752) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-(methylaminomethyl)-7-phenylmethoxychromen-2-one.

Molecular Properties

Compound Name4-(methylaminomethyl)-7-phenylmethoxychromen-2-one
PubChem CID44541752
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name4-(methylaminomethyl)-7-phenylmethoxychromen-2-one
SMILESCNCc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C18H17NO3/c1-19-11-14-9-18(20)22-17-10-15(7-8-16(14)17)21-12-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3
InChIKeyULGCVCJWEFBDKS-UHFFFAOYSA-N
XLogP3.09
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methylaminomethyl)-7-phenylmethoxychromen-2-one?
The IUPAC name of 4-(methylaminomethyl)-7-phenylmethoxychromen-2-one (CID 44541752) is 4-(methylaminomethyl)-7-phenylmethoxychromen-2-one.
What is the SMILES notation for 4-(methylaminomethyl)-7-phenylmethoxychromen-2-one?
The canonical SMILES for 4-(methylaminomethyl)-7-phenylmethoxychromen-2-one is CNCc1cc(=O)oc2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 4-(methylaminomethyl)-7-phenylmethoxychromen-2-one?
The InChIKey is ULGCVCJWEFBDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-19-11-14-9-18(20)22-17-10-15(7-8-16(14)17)21-12-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3.
What are the key properties of 4-(methylaminomethyl)-7-phenylmethoxychromen-2-one?
4-(methylaminomethyl)-7-phenylmethoxychromen-2-one has a molecular weight of 295.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)-7-phenylmethoxychromen-2-one is sourced from PubChem (CID 44541752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).