4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one

C28H28N2O3 — CID 71548930

IUPAC4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(-c3cccc(N)c3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C28H28N2O3/c1-18-14-25-28(24(16-26(31)33-25)22-4-3-5-23(29)15-22)19(2)27(18)21-8-6-20(7-9-21)17-30-10-12-32-13-11-30/h3-9,14-16H,10-13,17,29H2,1-2H3
InChIKeyYPQNZMSVZYWEFI-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.16
Rot. Bonds4

About 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one

4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one (PubChem CID 71548930) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one
PubChem CID71548930
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(-c3cccc(N)c3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C28H28N2O3/c1-18-14-25-28(24(16-26(31)33-25)22-4-3-5-23(29)15-22)19(2)27(18)21-8-6-20(7-9-21)17-30-10-12-32-13-11-30/h3-9,14-16H,10-13,17,29H2,1-2H3
InChIKeyYPQNZMSVZYWEFI-UHFFFAOYSA-N
XLogP5.16
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Morpholin-4-yl-benzo[f]chromen-3-one
CID 11277489
4-Morpholin-4-yl-benzo[g]chromen-2-one
CID 11346540
4-Morpholin-4-yl-benzo[h]chromen-2-one
CID 11471539
7-[4-(3,4-Dimethyl-phenyl)-piperazin-1-ylmethyl]-chromen-2-one
CID 9841249
5,7-Dimethyl-6-[4-(morpholinomethyl)phenyl]-4-phenyl-chromen-2-one
CID 71515461
4-[[4-(4-Methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
CID 665432
1-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-3H-benzo[f]chromen-3-one
CID 665748
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one
CID 2161899
4-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-6,7,8,9-tetrahydro-2H-benzo[g]chromen-2-one
CID 3706698
4-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
CID 4254447
2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
CID 42598962
4-[4-(Dimethylamino)anilino]benzo[h]chromen-2-one
CID 57380841

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one?
The IUPAC name of 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one (CID 71548930) is 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one.
What is the SMILES notation for 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one?
The canonical SMILES for 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one is Cc1cc2oc(=O)cc(-c3cccc(N)c3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one?
The InChIKey is YPQNZMSVZYWEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-18-14-25-28(24(16-26(31)33-25)22-4-3-5-23(29)15-22)19(2)27(18)21-8-6-20(7-9-21)17-30-10-12-32-13-11-30/h3-9,14-16H,10-13,17,29H2,1-2H3.
What are the key properties of 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one?
4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one has a molecular weight of 440.54 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one is sourced from PubChem (CID 71548930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).