4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one

C27H31F3O4 — CID 164597367

IUPAC4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one
SMILESCc1c(CC(F)(F)F)c(=O)oc2ccc(OCCCCCCCOC(C)c3ccccc3)cc12
InChIInChI=1S/C27H31F3O4/c1-19-23-17-22(13-14-25(23)34-26(31)24(19)18-27(28,29)30)33-16-10-5-3-4-9-15-32-20(2)21-11-7-6-8-12-21/h6-8,11-14,17,20H,3-5,9-10,15-16,18H2,1-2H3
InChIKeyRDIXOHSJNROMCD-UHFFFAOYSA-N
MW476.54 g/mol
LogP7.31
Rot. Bonds12

About 4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one

4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one (PubChem CID 164597367) has the molecular formula C27H31F3O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one.

Molecular Properties

Compound Name4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one
PubChem CID164597367
Molecular FormulaC27H31F3O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one
SMILESCc1c(CC(F)(F)F)c(=O)oc2ccc(OCCCCCCCOC(C)c3ccccc3)cc12
InChIInChI=1S/C27H31F3O4/c1-19-23-17-22(13-14-25(23)34-26(31)24(19)18-27(28,29)30)33-16-10-5-3-4-9-15-32-20(2)21-11-7-6-8-12-21/h6-8,11-14,17,20H,3-5,9-10,15-16,18H2,1-2H3
InChIKeyRDIXOHSJNROMCD-UHFFFAOYSA-N
XLogP7.31
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-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

6-[(2S)-3-chloro-2-methylpropoxy]-3-ethyl-4-methylchromen-2-one
CID 100818152
6-decoxy-3-hydroxy-4-methoxychromen-2-one
CID 19929351
acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran
CID 161038813
6-decoxy-4-methylchromen-2-one
CID 3818631
3-chloro-4-methyl-7-(1-phenylethoxy)chromen-2-one
CID 23936745
1-pentoxyethylbenzene;hydrate
CID 174634303
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
6-butoxy-4-methylchromen-2-one
CID 91726871
[4-[3-(1-phenylethoxy)propoxy]phenyl]methanamine
CID 43254276
ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
CID 169244606
1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139693630

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one?
The IUPAC name of 4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one (CID 164597367) is 4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one.
What is the SMILES notation for 4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one?
The canonical SMILES for 4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one is Cc1c(CC(F)(F)F)c(=O)oc2ccc(OCCCCCCCOC(C)c3ccccc3)cc12.
What is the InChIKey of 4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one?
The InChIKey is RDIXOHSJNROMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3O4/c1-19-23-17-22(13-14-25(23)34-26(31)24(19)18-27(28,29)30)33-16-10-5-3-4-9-15-32-20(2)21-11-7-6-8-12-21/h6-8,11-14,17,20H,3-5,9-10,15-16,18H2,1-2H3.
What are the key properties of 4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one?
4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one has a molecular weight of 476.54 g/mol, XLogP of 7.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[7-(1-phenylethoxy)heptoxy]-3-(2,2,2-trifluoroethyl)chromen-2-one is sourced from PubChem (CID 164597367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).