sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C29H25Cl2NaO5 — CID 58244461

IUPACsodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(CCCc1ccc(C2CC2)cc1Cl)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C29H26Cl2O5.Na/c30-24-14-20(17-4-5-17)7-6-18(24)2-1-3-26(32)19-8-10-21(11-9-19)36-28-16-27-23(15-25(28)31)22(29(33)34)12-13-35-27;/h6-11,14-17,22H,1-5,12-13H2,(H,33,34);/q;+1/p-1
InChIKeyNCPBJIXIBLSBBP-UHFFFAOYSA-M
MW547.41 g/mol
LogP3.49
Rot. Bonds9

About sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 58244461) has the molecular formula C29H25Cl2NaO5 and a molecular weight of 547.41 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID58244461
Molecular FormulaC29H25Cl2NaO5
Molecular Weight547.41 g/mol
Exact Mass546.10
IUPAC Namesodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(CCCc1ccc(C2CC2)cc1Cl)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C29H26Cl2O5.Na/c30-24-14-20(17-4-5-17)7-6-18(24)2-1-3-26(32)19-8-10-21(11-9-19)36-28-16-27-23(15-25(28)31)22(29(33)34)12-13-35-27;/h6-11,14-17,22H,1-5,12-13H2,(H,33,34);/q;+1/p-1
InChIKeyNCPBJIXIBLSBBP-UHFFFAOYSA-M
XLogP3.49
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-chloro-7-[4-[4-(2,6-dichlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244442
6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244404
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-[6-(2,4-dichlorophenyl)hexanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244465
6-chloro-7-[4-[4-(2-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244679
sodium 6-chloro-7-[4-[2-(4-cyclopropyl-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599427
6-chloro-7-[4-[4-(4-chloro-2-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244609
sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244444
sodium 6-chloro-7-[4-[[4-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080893
sodium 6-chloro-7-[4-[2-(2-chloro-4-phenylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080401
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-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 58244461) is sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(CCCc1ccc(C2CC2)cc1Cl)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+].
What is the InChIKey of sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is NCPBJIXIBLSBBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H26Cl2O5.Na/c30-24-14-20(17-4-5-17)7-6-18(24)2-1-3-26(32)19-8-10-21(11-9-19)36-28-16-27-23(15-25(28)31)22(29(33)34)12-13-35-27;/h6-11,14-17,22H,1-5,12-13H2,(H,33,34);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 547.41 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 58244461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).