methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate

C31H22F6O4 — CID 87780748

IUPACmethyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3cc(OC)ccc3c1C)OC(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)C=C2
InChIInChI=1S/C31H22F6O4/c1-17-23-11-10-22(39-2)16-25(23)27-24(26(17)28(38)40-3)12-13-29(41-27,18-6-4-8-20(14-18)30(32,33)34)19-7-5-9-21(15-19)31(35,36)37/h4-16H,1-3H3
InChIKeyFGOBGMJZOIYIPK-UHFFFAOYSA-N
MW572.50 g/mol
LogP8.33
Rot. Bonds4

About methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate

methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate (PubChem CID 87780748) has the molecular formula C31H22F6O4 and a molecular weight of 572.50 g/mol. Its IUPAC name is methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate
PubChem CID87780748
Molecular FormulaC31H22F6O4
Molecular Weight572.50 g/mol
Exact Mass572.14
IUPAC Namemethyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3cc(OC)ccc3c1C)OC(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)C=C2
InChIInChI=1S/C31H22F6O4/c1-17-23-11-10-22(39-2)16-25(23)27-24(26(17)28(38)40-3)12-13-29(41-27,18-6-4-8-20(14-18)30(32,33)34)19-7-5-9-21(15-19)31(35,36)37/h4-16H,1-3H3
InChIKeyFGOBGMJZOIYIPK-UHFFFAOYSA-N
XLogP8.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.50
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate (CID 87780748) is methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate is COC(=O)c1c2c(c3cc(OC)ccc3c1C)OC(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)C=C2.
What is the InChIKey of methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate?
The InChIKey is FGOBGMJZOIYIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F6O4/c1-17-23-11-10-22(39-2)16-25(23)27-24(26(17)28(38)40-3)12-13-29(41-27,18-6-4-8-20(14-18)30(32,33)34)19-7-5-9-21(15-19)31(35,36)37/h4-16H,1-3H3.
What are the key properties of methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate?
methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate has a molecular weight of 572.50 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 87780748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).