8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one

C28H31NO7 — CID 118028475

IUPAC8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one
SMILESCCCOc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1CN(CCOC)CCOC
InChIInChI=1S/C28H31NO7/c1-4-13-34-25-10-9-20-21(22-16-19-7-5-6-8-24(19)35-28(22)31)17-26(30)36-27(20)23(25)18-29(11-14-32-2)12-15-33-3/h5-10,16-17H,4,11-15,18H2,1-3H3
InChIKeyPQQDPCBVGUKKNT-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.45
Rot. Bonds12

About 8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one

8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one (PubChem CID 118028475) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is 8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one.

Molecular Properties

Compound Name8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one
PubChem CID118028475
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Name8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one
SMILESCCCOc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1CN(CCOC)CCOC
InChIInChI=1S/C28H31NO7/c1-4-13-34-25-10-9-20-21(22-16-19-7-5-6-8-24(19)35-28(22)31)17-26(30)36-27(20)23(25)18-29(11-14-32-2)12-15-33-3/h5-10,16-17H,4,11-15,18H2,1-3H3
InChIKeyPQQDPCBVGUKKNT-UHFFFAOYSA-N
XLogP4.45
TPSA91.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one?
The IUPAC name of 8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one (CID 118028475) is 8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one.
What is the SMILES notation for 8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one?
The canonical SMILES for 8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one is CCCOc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1CN(CCOC)CCOC.
What is the InChIKey of 8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one?
The InChIKey is PQQDPCBVGUKKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7/c1-4-13-34-25-10-9-20-21(22-16-19-7-5-6-8-24(19)35-28(22)31)17-26(30)36-27(20)23(25)18-29(11-14-32-2)12-15-33-3/h5-10,16-17H,4,11-15,18H2,1-3H3.
What are the key properties of 8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one?
8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one has a molecular weight of 493.56 g/mol, XLogP of 4.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[bis(2-methoxyethyl)amino]methyl]-4-(2-oxochromen-3-yl)-7-propoxychromen-2-one is sourced from PubChem (CID 118028475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).