sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C26H20Cl3NaO5 — CID 58244696

IUPACsodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(CCCc1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C26H21Cl3O5.Na/c27-17-8-4-15(5-9-17)2-1-3-22(30)16-6-10-18(11-7-16)34-25-21(28)14-20-19(26(31)32)12-13-33-24(20)23(25)29;/h4-11,14,19H,1-3,12-13H2,(H,31,32);/q;+1/p-1
InChIKeyWFTAVQYOJQFMJH-UHFFFAOYSA-M
MW541.79 g/mol
LogP3.26
Rot. Bonds8

About sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 58244696) has the molecular formula C26H20Cl3NaO5 and a molecular weight of 541.79 g/mol. Its IUPAC name is sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID58244696
Molecular FormulaC26H20Cl3NaO5
Molecular Weight541.79 g/mol
Exact Mass540.03
IUPAC Namesodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(CCCc1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C26H21Cl3O5.Na/c27-17-8-4-15(5-9-17)2-1-3-22(30)16-6-10-18(11-7-16)34-25-21(28)14-20-19(26(31)32)12-13-33-24(20)23(25)29;/h4-11,14,19H,1-3,12-13H2,(H,31,32);/q;+1/p-1
InChIKeyWFTAVQYOJQFMJH-UHFFFAOYSA-M
XLogP3.26
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.79
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 147557377
sodium 6-chloro-7-[4-[4-[4-chloro-2-(4-chlorophenoxy)phenyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244605
sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67287600
sodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67287581
sodium 6-chloro-7-[4-[4-(2,6-dichlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244442
sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244461
sodium 6,8-dicyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67166812
sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 158751282
6-chloro-7-[4-[4-(4-chloro-2-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244609
6,8-dichloro-7-[4-[[6-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67288270
6-chloro-7-[4-[6-(2,4-dichlorophenyl)hexanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244465
6-chloro-7-[4-[4-(4-chloro-2-ethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244534

Frequently Asked Questions

What is the IUPAC name of sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 58244696) is sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(CCCc1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is WFTAVQYOJQFMJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21Cl3O5.Na/c27-17-8-4-15(5-9-17)2-1-3-22(30)16-6-10-18(11-7-16)34-25-21(28)14-20-19(26(31)32)12-13-33-24(20)23(25)29;/h4-11,14,19H,1-3,12-13H2,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 541.79 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6,8-dichloro-7-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 58244696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).