N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide

C24H17ClFNO5 — CID 4898865

IUPACN-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide
SMILESCOc1ccc(-c2c(NC(=O)c3ccc(F)cc3)oc3ccc(Cl)cc3c2=O)cc1OC
InChIInChI=1S/C24H17ClFNO5/c1-30-19-9-5-14(11-20(19)31-2)21-22(28)17-12-15(25)6-10-18(17)32-24(21)27-23(29)13-3-7-16(26)8-4-13/h3-12H,1-2H3,(H,27,29)
InChIKeyKAZYPBQTXDPFTB-UHFFFAOYSA-N
MW453.85 g/mol
LogP5.52
Rot. Bonds5

About N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide

N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide (PubChem CID 4898865) has the molecular formula C24H17ClFNO5 and a molecular weight of 453.85 g/mol. Its IUPAC name is N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide
PubChem CID4898865
Molecular FormulaC24H17ClFNO5
Molecular Weight453.85 g/mol
Exact Mass453.08
IUPAC NameN-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide
SMILESCOc1ccc(-c2c(NC(=O)c3ccc(F)cc3)oc3ccc(Cl)cc3c2=O)cc1OC
InChIInChI=1S/C24H17ClFNO5/c1-30-19-9-5-14(11-20(19)31-2)21-22(28)17-12-15(25)6-10-18(17)32-24(21)27-23(29)13-3-7-16(26)8-4-13/h3-12H,1-2H3,(H,27,29)
InChIKeyKAZYPBQTXDPFTB-UHFFFAOYSA-N
XLogP5.52
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.85
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide
CID 4896449
N-[6-chloro-3-(3-methylphenyl)-4-oxochromen-2-yl]-4-methoxybenzamide
CID 4898812
N-[3-(3,4-dichlorophenyl)-4-oxochromen-2-yl]-3,4-dimethoxybenzamide
CID 4905865
N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide
CID 4900106
N-[6-chloro-3-(4-methylphenyl)-4-oxochromen-2-yl]furan-2-carboxamide
CID 4895274
N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 7693526
N-[3-(3-chlorophenyl)-4-oxochromen-2-yl]benzamide
CID 4910374
ethyl 6-chloro-4-(3,4-dimethoxyphenyl)-2-oxochromene-3-carboxylate
CID 19105287
N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-4-fluorobenzamide
CID 7680603
N-(6-chloro-2-oxochromen-3-yl)-3,4-dimethoxybenzamide
CID 1208241
2-[6-chloro-3-(4-fluorobenzoyl)-4-oxoquinolin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 18560394
propan-2-yl 4-[[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate
CID 21000621

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide (CID 4898865) is N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide is COc1ccc(-c2c(NC(=O)c3ccc(F)cc3)oc3ccc(Cl)cc3c2=O)cc1OC.
What is the InChIKey of N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide?
The InChIKey is KAZYPBQTXDPFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFNO5/c1-30-19-9-5-14(11-20(19)31-2)21-22(28)17-12-15(25)6-10-18(17)32-24(21)27-23(29)13-3-7-16(26)8-4-13/h3-12H,1-2H3,(H,27,29).
What are the key properties of N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide?
N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide has a molecular weight of 453.85 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 4898865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).