4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

C31H28F3NO5S — CID 174712483

IUPAC4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESC=CC(c1ccc2c(c1)CCC(C)(C)O2)S(=O)(=O)n1c(Cc2ccc(C(=O)O)cc2)cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C31H28F3NO5S/c1-4-28(22-9-12-27-21(16-22)13-14-30(2,3)40-27)41(38,39)35-25(15-19-5-7-20(8-6-19)29(36)37)18-23-17-24(31(32,33)34)10-11-26(23)35/h4-12,16-18,28H,1,13-15H2,2-3H3,(H,36,37)
InChIKeyMSABPMNQGPNXBE-UHFFFAOYSA-N
MW583.63 g/mol
LogP7.16
Rot. Bonds7

About 4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 174712483) has the molecular formula C31H28F3NO5S and a molecular weight of 583.63 g/mol. Its IUPAC name is 4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID174712483
Molecular FormulaC31H28F3NO5S
Molecular Weight583.63 g/mol
Exact Mass583.16
IUPAC Name4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESC=CC(c1ccc2c(c1)CCC(C)(C)O2)S(=O)(=O)n1c(Cc2ccc(C(=O)O)cc2)cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C31H28F3NO5S/c1-4-28(22-9-12-27-21(16-22)13-14-30(2,3)40-27)41(38,39)35-25(15-19-5-7-20(8-6-19)29(36)37)18-23-17-24(31(32,33)34)10-11-26(23)35/h4-12,16-18,28H,1,13-15H2,2-3H3,(H,36,37)
InChIKeyMSABPMNQGPNXBE-UHFFFAOYSA-N
XLogP7.16
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 174712483) is 4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is C=CC(c1ccc2c(c1)CCC(C)(C)O2)S(=O)(=O)n1c(Cc2ccc(C(=O)O)cc2)cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is MSABPMNQGPNXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO5S/c1-4-28(22-9-12-27-21(16-22)13-14-30(2,3)40-27)41(38,39)35-25(15-19-5-7-20(8-6-19)29(36)37)18-23-17-24(31(32,33)34)10-11-26(23)35/h4-12,16-18,28H,1,13-15H2,2-3H3,(H,36,37).
What are the key properties of 4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 583.63 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enylsulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 174712483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).