2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid

C29H32O9S — CID 67765095

IUPAC2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid
SMILESCOc1ccc(C(OCCS(=O)(=O)CCC(CC(=O)O)C(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H32O9S/c1-36-25-12-8-23(9-13-25)29(22-6-4-3-5-7-22,24-10-14-26(37-2)15-11-24)38-17-19-39(34,35)18-16-21(28(32)33)20-27(30)31/h3-15,21H,16-20H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyOVXKHXDTDMPUPI-UHFFFAOYSA-N
MW556.63 g/mol
LogP3.99
Rot. Bonds15

About 2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid

2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid (PubChem CID 67765095) has the molecular formula C29H32O9S and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid
PubChem CID67765095
Molecular FormulaC29H32O9S
Molecular Weight556.63 g/mol
Exact Mass556.18
IUPAC Name2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid
SMILESCOc1ccc(C(OCCS(=O)(=O)CCC(CC(=O)O)C(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H32O9S/c1-36-25-12-8-23(9-13-25)29(22-6-4-3-5-7-22,24-10-14-26(37-2)15-11-24)38-17-19-39(34,35)18-16-21(28(32)33)20-27(30)31/h3-15,21H,16-20H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyOVXKHXDTDMPUPI-UHFFFAOYSA-N
XLogP3.99
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate
CID 151825288
4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid
CID 146036636
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 18974823
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid
CID 139705844
1-[bis(4-methoxyphenyl)-phenylmethoxy]nonan-3-ol
CID 143649283
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid?
The IUPAC name of 2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid (CID 67765095) is 2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid?
The canonical SMILES for 2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid is COc1ccc(C(OCCS(=O)(=O)CCC(CC(=O)O)C(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid?
The InChIKey is OVXKHXDTDMPUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O9S/c1-36-25-12-8-23(9-13-25)29(22-6-4-3-5-7-22,24-10-14-26(37-2)15-11-24)38-17-19-39(34,35)18-16-21(28(32)33)20-27(30)31/h3-15,21H,16-20H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid?
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid has a molecular weight of 556.63 g/mol, XLogP of 3.99, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylsulfonyl]ethyl]butanedioic acid is sourced from PubChem (CID 67765095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).