ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate

C27H27NO7S — CID 70166966

IUPACethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate
SMILESCCOC(=O)/C=C/COc1cccc(C2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)c1
InChIInChI=1S/C27H27NO7S/c1-4-33-25(29)12-7-15-34-20-9-5-8-18(16-20)27-22-17-19(28-36(3,30)31)13-14-21(22)26-23(32-2)10-6-11-24(26)35-27/h5-14,16-17,27-28H,4,15H2,1-3H3/b12-7+
InChIKeyIWJQJZZMLCXLAC-KPKJPENVSA-N
MW509.58 g/mol
LogP4.71
Rot. Bonds9

About ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate

ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate (PubChem CID 70166966) has the molecular formula C27H27NO7S and a molecular weight of 509.58 g/mol. Its IUPAC name is ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate
PubChem CID70166966
Molecular FormulaC27H27NO7S
Molecular Weight509.58 g/mol
Exact Mass509.15
IUPAC Nameethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate
SMILESCCOC(=O)/C=C/COc1cccc(C2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)c1
InChIInChI=1S/C27H27NO7S/c1-4-33-25(29)12-7-15-34-20-9-5-8-18(16-20)27-22-17-19(28-36(3,30)31)13-14-21(22)26-23(32-2)10-6-11-24(26)35-27/h5-14,16-17,27-28H,4,15H2,1-3H3/b12-7+
InChIKeyIWJQJZZMLCXLAC-KPKJPENVSA-N
XLogP4.71
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate (CID 70166966) is ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate is CCOC(=O)/C=C/COc1cccc(C2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)c1.
What is the InChIKey of ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate?
The InChIKey is IWJQJZZMLCXLAC-KPKJPENVSA-N. The full InChI is InChI=1S/C27H27NO7S/c1-4-33-25(29)12-7-15-34-20-9-5-8-18(16-20)27-22-17-19(28-36(3,30)31)13-14-21(22)26-23(32-2)10-6-11-24(26)35-27/h5-14,16-17,27-28H,4,15H2,1-3H3/b12-7+.
What are the key properties of ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate?
ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate has a molecular weight of 509.58 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-[8-(methanesulfonamido)-1-methoxy-6H-benzo[c]chromen-6-yl]phenoxy]but-2-enoate is sourced from PubChem (CID 70166966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).