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

C28H26Cl2O7 — CID 58244402

IUPAC6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1cc(Cl)c(CCCC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)c(OC)c1
InChIInChI=1S/C28H26Cl2O7/c1-34-18-12-22(29)20(25(13-18)35-2)4-3-5-24(31)16-6-8-17(9-7-16)37-27-15-26-21(14-23(27)30)19(28(32)33)10-11-36-26/h6-9,12-15,19H,3-5,10-11H2,1-2H3,(H,32,33)
InChIKeyGAVRXARGILOYMX-UHFFFAOYSA-N
MW545.42 g/mol
LogP6.96
Rot. Bonds10

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

6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 58244402) has the molecular formula C28H26Cl2O7 and a molecular weight of 545.42 g/mol. Its IUPAC name is 6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID58244402
Molecular FormulaC28H26Cl2O7
Molecular Weight545.42 g/mol
Exact Mass544.11
IUPAC Name6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1cc(Cl)c(CCCC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)c(OC)c1
InChIInChI=1S/C28H26Cl2O7/c1-34-18-12-22(29)20(25(13-18)35-2)4-3-5-24(31)16-6-8-17(9-7-16)37-27-15-26-21(14-23(27)30)19(28(32)33)10-11-36-26/h6-9,12-15,19H,3-5,10-11H2,1-2H3,(H,32,33)
InChIKeyGAVRXARGILOYMX-UHFFFAOYSA-N
XLogP6.96
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.42
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-chloro-2-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244609
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-chloro-4-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244404
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-[4-(2,6-dichlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244442
6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244434
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871
6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080224
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-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 158751282

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 58244402) is 6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is COc1cc(Cl)c(CCCC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)c(OC)c1.
What is the InChIKey of 6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is GAVRXARGILOYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2O7/c1-34-18-12-22(29)20(25(13-18)35-2)4-3-5-24(31)16-6-8-17(9-7-16)37-27-15-26-21(14-23(27)30)19(28(32)33)10-11-36-26/h6-9,12-15,19H,3-5,10-11H2,1-2H3,(H,32,33).
What are the key properties of 6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 545.42 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 58244402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).