[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide

C28H29F2NO8S — CID 18189303

IUPAC[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESC=CCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C28H29F2NO8S/c1-4-11-36-12-13-37-23-10-9-22-25(27(23)39-28(29)30)19-7-5-17(16-40(31,32)33)14-20(19)26(38-22)18-6-8-21(34-2)24(15-18)35-3/h4-10,14-15,26,28H,1,11-13,16H2,2-3H3,(H2,31,32,33)
InChIKeyDFSGDFVTOYFRTQ-UHFFFAOYSA-N
MW577.60 g/mol
LogP4.82
Rot. Bonds13

About [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide

[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18189303) has the molecular formula C28H29F2NO8S and a molecular weight of 577.60 g/mol. Its IUPAC name is [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18189303
Molecular FormulaC28H29F2NO8S
Molecular Weight577.60 g/mol
Exact Mass577.16
IUPAC Name[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESC=CCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C28H29F2NO8S/c1-4-11-36-12-13-37-23-10-9-22-25(27(23)39-28(29)30)19-7-5-17(16-40(31,32)33)14-20(19)26(38-22)18-6-8-21(34-2)24(15-18)35-3/h4-10,14-15,26,28H,1,11-13,16H2,2-3H3,(H2,31,32,33)
InChIKeyDFSGDFVTOYFRTQ-UHFFFAOYSA-N
XLogP4.82
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18189303) is [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is C=CCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1ccc(OC)c(OC)c1)O2.
What is the InChIKey of [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is DFSGDFVTOYFRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO8S/c1-4-11-36-12-13-37-23-10-9-22-25(27(23)39-28(29)30)19-7-5-17(16-40(31,32)33)14-20(19)26(38-22)18-6-8-21(34-2)24(15-18)35-3/h4-10,14-15,26,28H,1,11-13,16H2,2-3H3,(H2,31,32,33).
What are the key properties of [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 577.60 g/mol, XLogP of 4.82, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18189303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).