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

C24H25ClNNaO5 — CID 44601359

IUPACsodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NCCC1CCCC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C24H26ClNO5.Na/c25-20-13-19-18(24(28)29)10-12-30-21(19)14-22(20)31-17-7-5-16(6-8-17)23(27)26-11-9-15-3-1-2-4-15;/h5-8,13-15,18H,1-4,9-12H2,(H,26,27)(H,28,29);/q;+1/p-1
InChIKeyLXNXTCHRVMUPOS-UHFFFAOYSA-M
MW465.91 g/mol
LogP1.06
Rot. Bonds7

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

sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 44601359) has the molecular formula C24H25ClNNaO5 and a molecular weight of 465.91 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID44601359
Molecular FormulaC24H25ClNNaO5
Molecular Weight465.91 g/mol
Exact Mass465.13
IUPAC Namesodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NCCC1CCCC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C24H26ClNO5.Na/c25-20-13-19-18(24(28)29)10-12-30-21(19)14-22(20)31-17-7-5-16(6-8-17)23(27)26-11-9-15-3-1-2-4-15;/h5-8,13-15,18H,1-4,9-12H2,(H,26,27)(H,28,29);/q;+1/p-1
InChIKeyLXNXTCHRVMUPOS-UHFFFAOYSA-M
XLogP1.06
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340023
sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600551
sodium 6-chloro-7-[4-[2-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600553
(4R)-6-chloro-7-[4-[2-(4-phenylcyclohexyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822687
sodium 6-chloro-7-[4-[2-(2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600555
sodium 6-chloro-7-[4-[2-(2-chloro-4-phenylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080401
sodium 7-[4-[2-(4-bromo-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599425
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-[[4-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080893
sodium 6-chloro-7-[4-[[2-phenyl-1-(trifluoromethoxy)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080972
sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080467
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261

Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 44601359) is sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(NCCC1CCCC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+].
What is the InChIKey of sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is LXNXTCHRVMUPOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26ClNO5.Na/c25-20-13-19-18(24(28)29)10-12-30-21(19)14-22(20)31-17-7-5-16(6-8-17)23(27)26-11-9-15-3-1-2-4-15;/h5-8,13-15,18H,1-4,9-12H2,(H,26,27)(H,28,29);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 465.91 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 44601359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).