5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid

C30H28O8 — CID 6450158

IUPAC5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc3c(=O)c4cc(C(=O)O)ccc4oc3c2CCC(=O)O)cc1
InChIInChI=1S/C30H28O8/c1-36-21-10-7-19(8-11-21)6-4-2-3-5-17-37-25-15-12-23-28(33)24-18-20(30(34)35)9-14-26(24)38-29(23)22(25)13-16-27(31)32/h4,6-12,14-15,18H,2-3,5,13,16-17H2,1H3,(H,31,32)(H,34,35)/b6-4+
InChIKeyMTTBGOLFCYOWSV-GQCTYLIASA-N
MW516.55 g/mol
LogP5.93
Rot. Bonds12

About 5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid

5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid (PubChem CID 6450158) has the molecular formula C30H28O8 and a molecular weight of 516.55 g/mol. Its IUPAC name is 5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid
PubChem CID6450158
Molecular FormulaC30H28O8
Molecular Weight516.55 g/mol
Exact Mass516.18
IUPAC Name5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc3c(=O)c4cc(C(=O)O)ccc4oc3c2CCC(=O)O)cc1
InChIInChI=1S/C30H28O8/c1-36-21-10-7-19(8-11-21)6-4-2-3-5-17-37-25-15-12-23-28(33)24-18-20(30(34)35)9-14-26(24)38-29(23)22(25)13-16-27(31)32/h4,6-12,14-15,18H,2-3,5,13,16-17H2,1H3,(H,31,32)(H,34,35)/b6-4+
InChIKeyMTTBGOLFCYOWSV-GQCTYLIASA-N
XLogP5.93
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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Naringenin
CID 439246
Formononetin
CID 5280378
Daidzein
CID 5281708
Puerarin
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CID 5281607
Ipriflavone
CID 3747
Genistin
CID 5281377

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid?
The IUPAC name of 5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid (CID 6450158) is 5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid.
What is the SMILES notation for 5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid?
The canonical SMILES for 5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid is COc1ccc(/C=C/CCCCOc2ccc3c(=O)c4cc(C(=O)O)ccc4oc3c2CCC(=O)O)cc1.
What is the InChIKey of 5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid?
The InChIKey is MTTBGOLFCYOWSV-GQCTYLIASA-N. The full InChI is InChI=1S/C30H28O8/c1-36-21-10-7-19(8-11-21)6-4-2-3-5-17-37-25-15-12-23-28(33)24-18-20(30(34)35)9-14-26(24)38-29(23)22(25)13-16-27(31)32/h4,6-12,14-15,18H,2-3,5,13,16-17H2,1H3,(H,31,32)(H,34,35)/b6-4+.
What are the key properties of 5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid?
5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid has a molecular weight of 516.55 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid is sourced from PubChem (CID 6450158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).