N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide

C23H13ClFNO5 — CID 4896449

IUPACN-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C23H13ClFNO5/c24-14-4-8-17-16(10-14)21(27)20(13-3-7-18-19(9-13)30-11-29-18)23(31-17)26-22(28)12-1-5-15(25)6-2-12/h1-10H,11H2,(H,26,28)
InChIKeySILZAXBOPIHALB-UHFFFAOYSA-N
MW437.81 g/mol
LogP5.23
Rot. Bonds3

About N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide

N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide (PubChem CID 4896449) has the molecular formula C23H13ClFNO5 and a molecular weight of 437.81 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide
PubChem CID4896449
Molecular FormulaC23H13ClFNO5
Molecular Weight437.81 g/mol
Exact Mass437.05
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C23H13ClFNO5/c24-14-4-8-17-16(10-14)21(27)20(13-3-7-18-19(9-13)30-11-29-18)23(31-17)26-22(28)12-1-5-15(25)6-2-12/h1-10H,11H2,(H,26,28)
InChIKeySILZAXBOPIHALB-UHFFFAOYSA-N
XLogP5.23
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.81
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-chloro-3-(3,4-dimethoxyphenyl)-4-oxochromen-2-yl]-4-fluorobenzamide
CID 4898865
N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide
CID 4909608
N-[6-chloro-3-(4-fluorophenyl)-4-oxochromen-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 7693526
N-[6-chloro-3-(3-methylphenyl)-4-oxochromen-2-yl]-4-methoxybenzamide
CID 4898812
N-[3-(3-chlorophenyl)-4-oxochromen-2-yl]benzamide
CID 4910374
N-[6-chloro-3-(4-methylphenyl)-4-oxochromen-2-yl]furan-2-carboxamide
CID 4895274
1,3-benzodioxol-5-yl-(2,5-difluorophenyl)methanone
CID 43337477
N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide
CID 4900106
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 3460045
1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea
CID 18372844
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide (CID 4896449) is N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide is O=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide?
The InChIKey is SILZAXBOPIHALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClFNO5/c24-14-4-8-17-16(10-14)21(27)20(13-3-7-18-19(9-13)30-11-29-18)23(31-17)26-22(28)12-1-5-15(25)6-2-12/h1-10H,11H2,(H,26,28).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide?
N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide has a molecular weight of 437.81 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 4896449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).