3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide

C31H30FNO7 — CID 155481248

IUPAC3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide
SMILESCOC1CC[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(-c5ccc(F)cc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C31H30FNO7/c1-17-23(38-25-15-14-24(37-4)31(2,3)40-25)13-12-22-27(34)26(30(36)39-28(17)22)33-29(35)20-7-5-6-19(16-20)18-8-10-21(32)11-9-18/h5-13,16,24-25,34H,14-15H2,1-4H3,(H,33,35)/t24?,25-/m1/s1
InChIKeyKGJMXBGDWOWLFC-WUBHUQEYSA-N
MW547.58 g/mol
LogP6.17
Rot. Bonds6

About 3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide

3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide (PubChem CID 155481248) has the molecular formula C31H30FNO7 and a molecular weight of 547.58 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide
PubChem CID155481248
Molecular FormulaC31H30FNO7
Molecular Weight547.58 g/mol
Exact Mass547.20
IUPAC Name3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide
SMILESCOC1CC[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(-c5ccc(F)cc5)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C31H30FNO7/c1-17-23(38-25-15-14-24(37-4)31(2,3)40-25)13-12-22-27(34)26(30(36)39-28(17)22)33-29(35)20-7-5-6-19(16-20)18-8-10-21(32)11-9-18/h5-13,16,24-25,34H,14-15H2,1-4H3,(H,33,35)/t24?,25-/m1/s1
InChIKeyKGJMXBGDWOWLFC-WUBHUQEYSA-N
XLogP6.17
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide (CID 155481248) is 3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide is COC1CC[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(-c5ccc(F)cc5)c4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of 3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide?
The InChIKey is KGJMXBGDWOWLFC-WUBHUQEYSA-N. The full InChI is InChI=1S/C31H30FNO7/c1-17-23(38-25-15-14-24(37-4)31(2,3)40-25)13-12-22-27(34)26(30(36)39-28(17)22)33-29(35)20-7-5-6-19(16-20)18-8-10-21(32)11-9-18/h5-13,16,24-25,34H,14-15H2,1-4H3,(H,33,35)/t24?,25-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide?
3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide has a molecular weight of 547.58 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide is sourced from PubChem (CID 155481248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).