sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate

C29H31NaO9 — CID 23720716

IUPACsodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate
SMILESCCCc1c(OCC(O)COc2ccc3c(=O)cc(/C=C/C(=O)[O-])oc3c2CCC)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C29H32O9.Na/c1-4-6-22-25(11-9-20(17(3)30)28(22)35)36-15-18(31)16-37-26-12-10-21-24(32)14-19(8-13-27(33)34)38-29(21)23(26)7-5-2;/h8-14,18,31,35H,4-7,15-16H2,1-3H3,(H,33,34);/q;+1/p-1/b13-8+;
InChIKeyKFQHELQWEZAJOV-FNXZNAJJSA-M
MW546.55 g/mol
LogP0.19
Rot. Bonds13

About sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate

sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate (PubChem CID 23720716) has the molecular formula C29H31NaO9 and a molecular weight of 546.55 g/mol. Its IUPAC name is sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namesodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate
PubChem CID23720716
Molecular FormulaC29H31NaO9
Molecular Weight546.55 g/mol
Exact Mass546.19
IUPAC Namesodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate
SMILESCCCc1c(OCC(O)COc2ccc3c(=O)cc(/C=C/C(=O)[O-])oc3c2CCC)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C29H32O9.Na/c1-4-6-22-25(11-9-20(17(3)30)28(22)35)36-15-18(31)16-37-26-12-10-21-24(32)14-19(8-13-27(33)34)38-29(21)23(26)7-5-2;/h8-14,18,31,35H,4-7,15-16H2,1-3H3,(H,33,34);/q;+1/p-1/b13-8+;
InChIKeyKFQHELQWEZAJOV-FNXZNAJJSA-M
XLogP0.19
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate?
The IUPAC name of sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate (CID 23720716) is sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate.
What is the SMILES notation for sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate?
The canonical SMILES for sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate is CCCc1c(OCC(O)COc2ccc3c(=O)cc(/C=C/C(=O)[O-])oc3c2CCC)ccc(C(C)=O)c1O.[Na+].
What is the InChIKey of sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate?
The InChIKey is KFQHELQWEZAJOV-FNXZNAJJSA-M. The full InChI is InChI=1S/C29H32O9.Na/c1-4-6-22-25(11-9-20(17(3)30)28(22)35)36-15-18(31)16-37-26-12-10-21-24(32)14-19(8-13-27(33)34)38-29(21)23(26)7-5-2;/h8-14,18,31,35H,4-7,15-16H2,1-3H3,(H,33,34);/q;+1/p-1/b13-8+;.
What are the key properties of sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate?
sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate has a molecular weight of 546.55 g/mol, XLogP of 0.19, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate is sourced from PubChem (CID 23720716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).