sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C30H28ClNaO6 — CID 58244444

IUPACsodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOc1ccc(C2CCC(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)[O-])CCO5)cc3)C2)cc1.[Na+]
InChIInChI=1S/C30H29ClO6.Na/c1-35-22-8-4-19(5-9-22)21-3-2-18(14-21)15-27(32)20-6-10-23(11-7-20)37-29-17-28-25(16-26(29)31)24(30(33)34)12-13-36-28;/h4-11,16-18,21,24H,2-3,12-15H2,1H3,(H,33,34);/q;+1/p-1
InChIKeyRPPHMKACFZWBSJ-UHFFFAOYSA-M
MW542.99 g/mol
LogP2.92
Rot. Bonds8

About sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 58244444) has the molecular formula C30H28ClNaO6 and a molecular weight of 542.99 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID58244444
Molecular FormulaC30H28ClNaO6
Molecular Weight542.99 g/mol
Exact Mass542.15
IUPAC Namesodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOc1ccc(C2CCC(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)[O-])CCO5)cc3)C2)cc1.[Na+]
InChIInChI=1S/C30H29ClO6.Na/c1-35-22-8-4-19(5-9-22)21-3-2-18(14-21)15-27(32)20-6-10-23(11-7-20)37-29-17-28-25(16-26(29)31)24(30(33)34)12-13-36-28;/h4-11,16-18,21,24H,2-3,12-15H2,1H3,(H,33,34);/q;+1/p-1
InChIKeyRPPHMKACFZWBSJ-UHFFFAOYSA-M
XLogP2.92
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.99
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate with MolForge

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Related Compounds

sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide
CID 143918978
sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244461
sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 159432275
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-(4-cyclopropyl-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599427
sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide
CID 143918994
sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67081457
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-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44601359
sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 158751282
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-[2-[6-(4-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 159453302

Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 58244444) is sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is COc1ccc(C2CCC(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)[O-])CCO5)cc3)C2)cc1.[Na+].
What is the InChIKey of sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is RPPHMKACFZWBSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H29ClO6.Na/c1-35-22-8-4-19(5-9-22)21-3-2-18(14-21)15-27(32)20-6-10-23(11-7-20)37-29-17-28-25(16-26(29)31)24(30(33)34)12-13-36-28;/h4-11,16-18,21,24H,2-3,12-15H2,1H3,(H,33,34);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 542.99 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 58244444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).