3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one

C23H26F3NO3 — CID 58806937

IUPAC3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one
SMILESCCCCCCCN(C)c1cc(OC)c2c(c1)oc(=O)c1ccc(C(F)(F)F)cc12
InChIInChI=1S/C23H26F3NO3/c1-4-5-6-7-8-11-27(2)16-13-19(29-3)21-18-12-15(23(24,25)26)9-10-17(18)22(28)30-20(21)14-16/h9-10,12-14H,4-8,11H2,1-3H3
InChIKeyZRGAUFIQWZIECS-UHFFFAOYSA-N
MW421.46 g/mol
LogP6.38
Rot. Bonds8

About 3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one

3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one (PubChem CID 58806937) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one
PubChem CID58806937
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one
SMILESCCCCCCCN(C)c1cc(OC)c2c(c1)oc(=O)c1ccc(C(F)(F)F)cc12
InChIInChI=1S/C23H26F3NO3/c1-4-5-6-7-8-11-27(2)16-13-19(29-3)21-18-12-15(23(24,25)26)9-10-17(18)22(28)30-20(21)14-16/h9-10,12-14H,4-8,11H2,1-3H3
InChIKeyZRGAUFIQWZIECS-UHFFFAOYSA-N
XLogP6.38
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 56.38
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 62357
CID 62357
CID 89556
CID 89556
CID 145981004
CID 145981004
CID 145984902
CID 145984902
CID 72205526
CID 72205526
CID 3086218
CID 3086218
CID 16746263
CID 16746263
CID 56594214
CID 56594214
CID 129841007
CID 129841007
CID 137631699
CID 137631699
CID 110828
CID 110828
CID 265849
CID 265849

Frequently Asked Questions

What is the IUPAC name of 3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one?
The IUPAC name of 3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one (CID 58806937) is 3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one.
What is the SMILES notation for 3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one?
The canonical SMILES for 3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one is CCCCCCCN(C)c1cc(OC)c2c(c1)oc(=O)c1ccc(C(F)(F)F)cc12.
What is the InChIKey of 3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one?
The InChIKey is ZRGAUFIQWZIECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-4-5-6-7-8-11-27(2)16-13-19(29-3)21-18-12-15(23(24,25)26)9-10-17(18)22(28)30-20(21)14-16/h9-10,12-14H,4-8,11H2,1-3H3.
What are the key properties of 3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one?
3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one has a molecular weight of 421.46 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one is sourced from PubChem (CID 58806937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).