6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one

C31H35NO2 — CID 71548783

IUPAC6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one
SMILESCCCCCCN(CC)c1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1
InChIInChI=1S/C31H35NO2/c1-5-7-8-12-19-32(6-2)26-17-15-25(16-18-26)30-22(3)20-28-31(23(30)4)27(21-29(33)34-28)24-13-10-9-11-14-24/h9-11,13-18,20-21H,5-8,12,19H2,1-4H3
InChIKeyIVMUGVGVIQLXST-UHFFFAOYSA-N
MW453.63 g/mol
LogP8.15
Rot. Bonds9

About 6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one

6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one (PubChem CID 71548783) has the molecular formula C31H35NO2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one
PubChem CID71548783
Molecular FormulaC31H35NO2
Molecular Weight453.63 g/mol
Exact Mass453.27
IUPAC Name6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one
SMILESCCCCCCN(CC)c1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1
InChIInChI=1S/C31H35NO2/c1-5-7-8-12-19-32(6-2)26-17-15-25(16-18-26)30-22(3)20-28-31(23(30)4)27(21-29(33)34-28)24-13-10-9-11-14-24/h9-11,13-18,20-21H,5-8,12,19H2,1-4H3
InChIKeyIVMUGVGVIQLXST-UHFFFAOYSA-N
XLogP8.15
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7-dimethyl-6-(4-methylphenyl)-4-phenylchromen-2-one
CID 6540169
N-[4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)phenyl]acetamide
CID 6540216
2-[4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)phenyl]acetamide
CID 72545234
5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde
CID 6540217
7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one
CID 134912197
2,3,4-trimethyl-9-phenylfuro[2,3-f]chromen-7-one
CID 707839
6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one
CID 71350905
3-[4-(diethylamino)phenyl]-4-phenylcyclobut-3-ene-1,2-dione
CID 134977150
4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride
CID 90665119
4,6-dimethyl-2,3,5-triphenyl-1-benzofuran
CID 102583822
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615

Frequently Asked Questions

What is the IUPAC name of 6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one?
The IUPAC name of 6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one (CID 71548783) is 6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one.
What is the SMILES notation for 6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one?
The canonical SMILES for 6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one is CCCCCCN(CC)c1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1.
What is the InChIKey of 6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one?
The InChIKey is IVMUGVGVIQLXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO2/c1-5-7-8-12-19-32(6-2)26-17-15-25(16-18-26)30-22(3)20-28-31(23(30)4)27(21-29(33)34-28)24-13-10-9-11-14-24/h9-11,13-18,20-21H,5-8,12,19H2,1-4H3.
What are the key properties of 6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one?
6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one has a molecular weight of 453.63 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one is sourced from PubChem (CID 71548783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).