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

C31H20F6O5 — CID 23371125

IUPACmethyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1OC(C)=O)OC(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)C=C2
InChIInChI=1S/C31H20F6O5/c1-17(38)41-27-23-12-4-3-11-22(23)26-24(25(27)28(39)40-2)13-14-29(42-26,18-7-5-9-20(15-18)30(32,33)34)19-8-6-10-21(16-19)31(35,36)37/h3-16H,1-2H3
InChIKeyMBPWGCXOPMRZII-UHFFFAOYSA-N
MW586.48 g/mol
LogP7.94
Rot. Bonds4

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

methyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate (PubChem CID 23371125) has the molecular formula C31H20F6O5 and a molecular weight of 586.48 g/mol. Its IUPAC name is methyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate
PubChem CID23371125
Molecular FormulaC31H20F6O5
Molecular Weight586.48 g/mol
Exact Mass586.12
IUPAC Namemethyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1OC(C)=O)OC(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)C=C2
InChIInChI=1S/C31H20F6O5/c1-17(38)41-27-23-12-4-3-11-22(23)26-24(25(27)28(39)40-2)13-14-29(42-26,18-7-5-9-20(15-18)30(32,33)34)19-8-6-10-21(16-19)31(35,36)37/h3-16H,1-2H3
InChIKeyMBPWGCXOPMRZII-UHFFFAOYSA-N
XLogP7.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.48
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate
CID 15332725
methyl 9-methoxy-6-methyl-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate
CID 87780748
methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate
CID 102424347
3,3-bis[3-(trifluoromethyl)phenyl]benzo[f]chromene
CID 71346281
methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate
CID 142755005
methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate
CID 22412475
[2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate
CID 15508794
methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate
CID 166731002
methyl 7-methoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 70189268
CID 20579945
CID 20579945
ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate
CID 18316931
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate (CID 23371125) is methyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate is COC(=O)c1c2c(c3ccccc3c1OC(C)=O)OC(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)C=C2.
What is the InChIKey of methyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate?
The InChIKey is MBPWGCXOPMRZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F6O5/c1-17(38)41-27-23-12-4-3-11-22(23)26-24(25(27)28(39)40-2)13-14-29(42-26,18-7-5-9-20(15-18)30(32,33)34)19-8-6-10-21(16-19)31(35,36)37/h3-16H,1-2H3.
What are the key properties of methyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate?
methyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate has a molecular weight of 586.48 g/mol, XLogP of 7.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyloxy-2,2-bis[3-(trifluoromethyl)phenyl]benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 23371125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).