2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene

C37H40O6S — CID 135027034

IUPAC2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene
SMILESC=Cc1cc(OC)c(-c2ccc(OC)cc2CCCS(=O)(=O)c2ccccc2)cc1-c1c(C=C)ccc(OC)c1OC(C)C
InChIInChI=1S/C37H40O6S/c1-8-26-17-20-34(41-6)37(43-25(3)4)36(26)32-24-33(35(42-7)23-27(32)9-2)31-19-18-29(40-5)22-28(31)14-13-21-44(38,39)30-15-11-10-12-16-30/h8-12,15-20,22-25H,1-2,13-14,21H2,3-7H3
InChIKeyJYJNKBGMPFOSSV-UHFFFAOYSA-N
MW612.79 g/mol
LogP8.53
Rot. Bonds14

About 2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene

2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene (PubChem CID 135027034) has the molecular formula C37H40O6S and a molecular weight of 612.79 g/mol. Its IUPAC name is 2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene.

Molecular Properties

Compound Name2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene
PubChem CID135027034
Molecular FormulaC37H40O6S
Molecular Weight612.79 g/mol
Exact Mass612.25
IUPAC Name2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene
SMILESC=Cc1cc(OC)c(-c2ccc(OC)cc2CCCS(=O)(=O)c2ccccc2)cc1-c1c(C=C)ccc(OC)c1OC(C)C
InChIInChI=1S/C37H40O6S/c1-8-26-17-20-34(41-6)37(43-25(3)4)36(26)32-24-33(35(42-7)23-27(32)9-2)31-19-18-29(40-5)22-28(31)14-13-21-44(38,39)30-15-11-10-12-16-30/h8-12,15-20,22-25H,1-2,13-14,21H2,3-7H3
InChIKeyJYJNKBGMPFOSSV-UHFFFAOYSA-N
XLogP8.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene?
The IUPAC name of 2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene (CID 135027034) is 2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene.
What is the SMILES notation for 2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene?
The canonical SMILES for 2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene is C=Cc1cc(OC)c(-c2ccc(OC)cc2CCCS(=O)(=O)c2ccccc2)cc1-c1c(C=C)ccc(OC)c1OC(C)C.
What is the InChIKey of 2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene?
The InChIKey is JYJNKBGMPFOSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O6S/c1-8-26-17-20-34(41-6)37(43-25(3)4)36(26)32-24-33(35(42-7)23-27(32)9-2)31-19-18-29(40-5)22-28(31)14-13-21-44(38,39)30-15-11-10-12-16-30/h8-12,15-20,22-25H,1-2,13-14,21H2,3-7H3.
What are the key properties of 2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene?
2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene has a molecular weight of 612.79 g/mol, XLogP of 8.53, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-(benzenesulfonyl)propyl]-4-methoxyphenyl]-2-ethenyl-4-methoxyphenyl]-1-ethenyl-4-methoxy-3-propan-2-yloxybenzene is sourced from PubChem (CID 135027034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).