CID 70473396

C25H31BrNaO6S — CID 70473396

IUPAC—
SMILESCCCc1c(OCCCSc2ccc(C(O)C(C)CC(=O)O)cc2Br)ccc(C(C)=O)c1O.[Na]
InChIInChI=1S/C25H31BrO6S.Na/c1-4-6-19-21(9-8-18(16(3)27)25(19)31)32-11-5-12-33-22-10-7-17(14-20(22)26)24(30)15(2)13-23(28)29;/h7-10,14-15,24,30-31H,4-6,11-13H2,1-3H3,(H,28,29);
InChIKeyWDBJVMKYWRVWKL-UHFFFAOYSA-N
MW562.48 g/mol
LogP5.63
Rot. Bonds13

About CID 70473396

CID 70473396 (PubChem CID 70473396) has the molecular formula C25H31BrNaO6S and a molecular weight of 562.48 g/mol.

Molecular Properties

Compound NameCID 70473396
PubChem CID70473396
Molecular FormulaC25H31BrNaO6S
Molecular Weight562.48 g/mol
Exact Mass561.09
IUPAC Name—
SMILESCCCc1c(OCCCSc2ccc(C(O)C(C)CC(=O)O)cc2Br)ccc(C(C)=O)c1O.[Na]
InChIInChI=1S/C25H31BrO6S.Na/c1-4-6-19-21(9-8-18(16(3)27)25(19)31)32-11-5-12-33-22-10-7-17(14-20(22)26)24(30)15(2)13-23(28)29;/h7-10,14-15,24,30-31H,4-6,11-13H2,1-3H3,(H,28,29);
InChIKeyWDBJVMKYWRVWKL-UHFFFAOYSA-N
XLogP5.63
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.48
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone
CID 59434159
sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate
CID 67916628
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid
CID 70500994
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate
CID 160566020
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
CID 19884711
1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone
CID 14723563
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
2-[4-[3-[4-[(E)-N-acetyloxy-C-propylcarbonimidoyl]-3-hydroxy-2-propylphenoxy]propylsulfanyl]-3-chlorophenyl]acetic acid
CID 135706037

Frequently Asked Questions

What is the IUPAC name of CID 70473396?
The IUPAC name of CID 70473396 (CID 70473396) is not available.
What is the SMILES notation for CID 70473396?
The canonical SMILES for CID 70473396 is CCCc1c(OCCCSc2ccc(C(O)C(C)CC(=O)O)cc2Br)ccc(C(C)=O)c1O.[Na].
What is the InChIKey of CID 70473396?
The InChIKey is WDBJVMKYWRVWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrO6S.Na/c1-4-6-19-21(9-8-18(16(3)27)25(19)31)32-11-5-12-33-22-10-7-17(14-20(22)26)24(30)15(2)13-23(28)29;/h7-10,14-15,24,30-31H,4-6,11-13H2,1-3H3,(H,28,29);.
What are the key properties of CID 70473396?
CID 70473396 has a molecular weight of 562.48 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70473396 is sourced from PubChem (CID 70473396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).