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

C27H22ClF3NNaO6 — CID 158751282

IUPACsodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOc1nc(C(F)(F)F)ccc1CCCC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C27H23ClF3NO6.Na/c1-36-25-16(7-10-24(32-25)27(29,30)31)3-2-4-21(33)15-5-8-17(9-6-15)38-23-14-22-19(13-20(23)28)18(26(34)35)11-12-37-22;/h5-10,13-14,18H,2-4,11-12H2,1H3,(H,34,35);/q;+1/p-1
InChIKeyINMYPHMSEICCGX-UHFFFAOYSA-M
MW571.91 g/mol
LogP2.38
Rot. Bonds9

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

sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 158751282) has the molecular formula C27H22ClF3NNaO6 and a molecular weight of 571.91 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID158751282
Molecular FormulaC27H22ClF3NNaO6
Molecular Weight571.91 g/mol
Exact Mass571.10
IUPAC Namesodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOc1nc(C(F)(F)F)ccc1CCCC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C27H23ClF3NO6.Na/c1-36-25-16(7-10-24(32-25)27(29,30)31)3-2-4-21(33)15-5-8-17(9-6-15)38-23-14-22-19(13-20(23)28)18(26(34)35)11-12-37-22;/h5-10,13-14,18H,2-4,11-12H2,1H3,(H,34,35);/q;+1/p-1
InChIKeyINMYPHMSEICCGX-UHFFFAOYSA-M
XLogP2.38
TPSA97.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.91
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244461
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-(4-chloro-2-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244609
sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 159432275
6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244450
6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244404
6-chloro-7-[4-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 149127210
sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244444
6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244402
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

Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 158751282) is sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is COc1nc(C(F)(F)F)ccc1CCCC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+].
What is the InChIKey of sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is INMYPHMSEICCGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23ClF3NO6.Na/c1-36-25-16(7-10-24(32-25)27(29,30)31)3-2-4-21(33)15-5-8-17(9-6-15)38-23-14-22-19(13-20(23)28)18(26(34)35)11-12-37-22;/h5-10,13-14,18H,2-4,11-12H2,1H3,(H,34,35);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 571.91 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-[4-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 158751282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).