6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate

C29H30F2NO6S- — CID 18188538

IUPAC6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate
SMILESCCC(CCCCc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(NS(C)(=O)=O)cc32)c1)C(=O)[O-]
InChIInChI=1S/C29H31F2NO6S/c1-3-19(28(33)34)10-5-4-8-18-9-6-11-20(16-18)27-23-17-21(32-39(2,35)36)14-15-22(23)26-24(37-27)12-7-13-25(26)38-29(30)31/h6-7,9,11-17,19,27,29,32H,3-5,8,10H2,1-2H3,(H,33,34)/p-1
InChIKeyCZEJBOZVWCRPDW-UHFFFAOYSA-M
MW558.62 g/mol
LogP5.30
Rot. Bonds12

About 6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate

6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate (PubChem CID 18188538) has the molecular formula C29H30F2NO6S- and a molecular weight of 558.62 g/mol. Its IUPAC name is 6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate.

Molecular Properties

Compound Name6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate
PubChem CID18188538
Molecular FormulaC29H30F2NO6S-
Molecular Weight558.62 g/mol
Exact Mass558.18
IUPAC Name6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate
SMILESCCC(CCCCc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(NS(C)(=O)=O)cc32)c1)C(=O)[O-]
InChIInChI=1S/C29H31F2NO6S/c1-3-19(28(33)34)10-5-4-8-18-9-6-11-20(16-18)27-23-17-21(32-39(2,35)36)14-15-22(23)26-24(37-27)12-7-13-25(26)38-29(30)31/h6-7,9,11-17,19,27,29,32H,3-5,8,10H2,1-2H3,(H,33,34)/p-1
InChIKeyCZEJBOZVWCRPDW-UHFFFAOYSA-M
XLogP5.30
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate?
The IUPAC name of 6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate (CID 18188538) is 6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate.
What is the SMILES notation for 6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate?
The canonical SMILES for 6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate is CCC(CCCCc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(NS(C)(=O)=O)cc32)c1)C(=O)[O-].
What is the InChIKey of 6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate?
The InChIKey is CZEJBOZVWCRPDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31F2NO6S/c1-3-19(28(33)34)10-5-4-8-18-9-6-11-20(16-18)27-23-17-21(32-39(2,35)36)14-15-22(23)26-24(37-27)12-7-13-25(26)38-29(30)31/h6-7,9,11-17,19,27,29,32H,3-5,8,10H2,1-2H3,(H,33,34)/p-1.
What are the key properties of 6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate?
6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate has a molecular weight of 558.62 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]phenyl]-2-ethylhexanoate is sourced from PubChem (CID 18188538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).