3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one

C27H33FO4 — CID 170734650

IUPAC3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one
SMILESCOc1ccc2c(=O)c(-c3cccc(CCCCCCCCCCF)c3)coc2c1OC
InChIInChI=1S/C27H33FO4/c1-30-24-16-15-22-25(29)23(19-32-26(22)27(24)31-2)21-14-11-13-20(18-21)12-9-7-5-3-4-6-8-10-17-28/h11,13-16,18-19H,3-10,12,17H2,1-2H3
InChIKeyBDBNBLYSFFSDMV-UHFFFAOYSA-N
MW440.56 g/mol
LogP7.11
Rot. Bonds13

About 3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one

3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one (PubChem CID 170734650) has the molecular formula C27H33FO4 and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one.

Molecular Properties

Compound Name3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one
PubChem CID170734650
Molecular FormulaC27H33FO4
Molecular Weight440.56 g/mol
Exact Mass440.24
IUPAC Name3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one
SMILESCOc1ccc2c(=O)c(-c3cccc(CCCCCCCCCCF)c3)coc2c1OC
InChIInChI=1S/C27H33FO4/c1-30-24-16-15-22-25(29)23(19-32-26(22)27(24)31-2)21-14-11-13-20(18-21)12-9-7-5-3-4-6-8-10-17-28/h11,13-16,18-19H,3-10,12,17H2,1-2H3
InChIKeyBDBNBLYSFFSDMV-UHFFFAOYSA-N
XLogP7.11
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-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

3-(3,4-dimethoxyphenyl)-7,8-dimethoxychromen-4-one
CID 638205
3-(2,5-dihydroxyphenyl)-7,8-dimethoxychromen-4-one
CID 142746801
4-(7,8-dimethoxy-4-oxochromen-3-yl)-3-methoxybenzoic acid
CID 21270150
2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid
CID 54135854
3-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 91973754
4-[4-(7-hydroxy-8-methoxy-4-oxochromen-3-yl)phenyl]butyl-triphenylphosphanium bromide
CID 174174968
7,8-dimethoxy-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one
CID 740724
6,7-dimethoxy-3-(3-methoxyphenyl)chromen-4-one
CID 15228899
8-bromo-7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 14044483
4-[3-(2,3,4-trimethoxyphenyl)phenyl]butan-2-amine
CID 110447690
3-(3,4-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
CID 631176
7-hydroxy-5,8-dimethoxy-3-phenylchromen-4-one
CID 71418255

Frequently Asked Questions

What is the IUPAC name of 3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one?
The IUPAC name of 3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one (CID 170734650) is 3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one.
What is the SMILES notation for 3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one?
The canonical SMILES for 3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one is COc1ccc2c(=O)c(-c3cccc(CCCCCCCCCCF)c3)coc2c1OC.
What is the InChIKey of 3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one?
The InChIKey is BDBNBLYSFFSDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FO4/c1-30-24-16-15-22-25(29)23(19-32-26(22)27(24)31-2)21-14-11-13-20(18-21)12-9-7-5-3-4-6-8-10-17-28/h11,13-16,18-19H,3-10,12,17H2,1-2H3.
What are the key properties of 3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one?
3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one has a molecular weight of 440.56 g/mol, XLogP of 7.11, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(10-fluorodecyl)phenyl]-7,8-dimethoxychromen-4-one is sourced from PubChem (CID 170734650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).