(2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate

C24H22O10-4 — CID 7563904

IUPAC(2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate
SMILESO=C([O-])C[C@H](C(=O)[O-])c1ccc(OCCCCOc2ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc2)cc1
InChIInChI=1S/C24H26O10/c25-21(26)13-19(23(29)30)15-3-7-17(8-4-15)33-11-1-2-12-34-18-9-5-16(6-10-18)20(24(31)32)14-22(27)28/h3-10,19-20H,1-2,11-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)/p-4/t19-,20+
InChIKeyBECUWYXLSJSOBH-BGYRXZFFSA-J
MW470.43 g/mol
LogP-2.13
Rot. Bonds15

About (2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate

(2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate (PubChem CID 7563904) has the molecular formula C24H22O10-4 and a molecular weight of 470.43 g/mol. Its IUPAC name is (2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate.

Molecular Properties

Compound Name(2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate
PubChem CID7563904
Molecular FormulaC24H22O10-4
Molecular Weight470.43 g/mol
Exact Mass470.12
IUPAC Name(2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate
SMILESO=C([O-])C[C@H](C(=O)[O-])c1ccc(OCCCCOc2ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc2)cc1
InChIInChI=1S/C24H26O10/c25-21(26)13-19(23(29)30)15-3-7-17(8-4-15)33-11-1-2-12-34-18-9-5-16(6-10-18)20(24(31)32)14-22(27)28/h3-10,19-20H,1-2,11-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)/p-4/t19-,20+
InChIKeyBECUWYXLSJSOBH-BGYRXZFFSA-J
XLogP-2.13
TPSA178.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 5-2.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate with MolForge

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Related Compounds

(2R)-2-(4-propoxyphenyl)butanedioate
CID 7037635
(2R)-2-(4-methoxyphenyl)butanedioate
CID 6941687
(3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate
CID 2266359
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
CID 5159637
1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one
CID 150375508
(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
CID 7037672
5-(4-chlorophenoxy)pentanoate
CID 7037411
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808
2-(4-methoxyphenyl)hexanoate
CID 19815864
2-(4-pentoxyphenyl)acetate
CID 7009494
(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
CID 7083022
2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate
CID 22761104

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate?
The IUPAC name of (2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate (CID 7563904) is (2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate.
What is the SMILES notation for (2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate?
The canonical SMILES for (2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate is O=C([O-])C[C@H](C(=O)[O-])c1ccc(OCCCCOc2ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc2)cc1.
What is the InChIKey of (2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate?
The InChIKey is BECUWYXLSJSOBH-BGYRXZFFSA-J. The full InChI is InChI=1S/C24H26O10/c25-21(26)13-19(23(29)30)15-3-7-17(8-4-15)33-11-1-2-12-34-18-9-5-16(6-10-18)20(24(31)32)14-22(27)28/h3-10,19-20H,1-2,11-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)/p-4/t19-,20+.
What are the key properties of (2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate?
(2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate has a molecular weight of 470.43 g/mol, XLogP of -2.13, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate is sourced from PubChem (CID 7563904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).