6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C26H21Cl2FO5 — CID 58244404

IUPAC6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(CCCc1ccc(F)cc1Cl)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C26H21Cl2FO5/c27-21-12-17(29)7-4-15(21)2-1-3-23(30)16-5-8-18(9-6-16)34-25-14-24-20(13-22(25)28)19(26(31)32)10-11-33-24/h4-9,12-14,19H,1-3,10-11H2,(H,31,32)
InChIKeyQXQSKKJUOJSWMY-UHFFFAOYSA-N
MW503.35 g/mol
LogP7.08
Rot. Bonds8

About 6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 58244404) has the molecular formula C26H21Cl2FO5 and a molecular weight of 503.35 g/mol. Its IUPAC name is 6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID58244404
Molecular FormulaC26H21Cl2FO5
Molecular Weight503.35 g/mol
Exact Mass502.08
IUPAC Name6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(CCCc1ccc(F)cc1Cl)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C26H21Cl2FO5/c27-21-12-17(29)7-4-15(21)2-1-3-23(30)16-5-8-18(9-6-16)34-25-14-24-20(13-22(25)28)19(26(31)32)10-11-33-24/h4-9,12-14,19H,1-3,10-11H2,(H,31,32)
InChIKeyQXQSKKJUOJSWMY-UHFFFAOYSA-N
XLogP7.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.35
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-7-[4-[4-(4-chloro-2-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244609
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
6-chloro-7-[4-[4-(4-chloro-2-ethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244534
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-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244402
6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244434
sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244461
6-chloro-7-[4-[2-[3-(4-chlorophenyl)-4-fluorophenyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244336
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
CID 89121448
CID 89121448

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 58244404) is 6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(CCCc1ccc(F)cc1Cl)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is QXQSKKJUOJSWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FO5/c27-21-12-17(29)7-4-15(21)2-1-3-23(30)16-5-8-18(9-6-16)34-25-14-24-20(13-22(25)28)19(26(31)32)10-11-33-24/h4-9,12-14,19H,1-3,10-11H2,(H,31,32).
What are the key properties of 6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 503.35 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[4-(2-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 58244404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).