2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid

C20H22O6 — CID 177382806

IUPAC2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid
SMILESCCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C20H22O6/c1-2-26-17-5-3-4-16(12-17)15-8-6-14(7-9-15)10-11-20(25,19(23)24)13-18(21)22/h3-9,12,25H,2,10-11,13H2,1H3,(H,21,22)(H,23,24)
InChIKeyKPGRXBGZRDITPD-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.98
Rot. Bonds9

About 2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid

2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid (PubChem CID 177382806) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid
PubChem CID177382806
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid
SMILESCCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1
InChIInChI=1S/C20H22O6/c1-2-26-17-5-3-4-16(12-17)15-8-6-14(7-9-15)10-11-20(25,19(23)24)13-18(21)22/h3-9,12,25H,2,10-11,13H2,1H3,(H,21,22)(H,23,24)
InChIKeyKPGRXBGZRDITPD-UHFFFAOYSA-N
XLogP2.98
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid
CID 177382808
2-hydroxy-2-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]butanedioic acid
CID 177382807
3-[4-[[4-(3-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188660
2-hydroxy-4-oxo-2-(2-phenylethyl)pentanoic acid
CID 22937872
2-[5-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 142424412
2-[4-[(3-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 105344950
2-[2-(3-ethoxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 94707671
3-[3-(3-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoic acid
CID 82445963
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
4-(3-ethoxyphenyl)-N,N-diethylaniline
CID 11231008
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid (CID 177382806) is 2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid is CCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1.
What is the InChIKey of 2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid?
The InChIKey is KPGRXBGZRDITPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-2-26-17-5-3-4-16(12-17)15-8-6-14(7-9-15)10-11-20(25,19(23)24)13-18(21)22/h3-9,12,25H,2,10-11,13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid?
2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid has a molecular weight of 358.39 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-ethoxyphenyl)phenyl]ethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 177382806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).