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

C27H23Cl3O6 — CID 58244450

IUPAC6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)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(Cl)c1
InChIInChI=1S/C27H23Cl3O6/c1-34-17-11-21(28)19(22(29)12-17)3-2-4-24(31)15-5-7-16(8-6-15)36-26-14-25-20(13-23(26)30)18(27(32)33)9-10-35-25/h5-8,11-14,18H,2-4,9-10H2,1H3,(H,32,33)
InChIKeyNNDXCJAEHUOVOB-UHFFFAOYSA-N
MW549.83 g/mol
LogP7.60
Rot. Bonds9

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

6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 58244450) has the molecular formula C27H23Cl3O6 and a molecular weight of 549.83 g/mol. Its IUPAC name is 6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID58244450
Molecular FormulaC27H23Cl3O6
Molecular Weight549.83 g/mol
Exact Mass548.06
IUPAC Name6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)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(Cl)c1
InChIInChI=1S/C27H23Cl3O6/c1-34-17-11-21(28)19(22(29)12-17)3-2-4-24(31)15-5-7-16(8-6-15)36-26-14-25-20(13-23(26)30)18(27(32)33)9-10-35-25/h5-8,11-14,18H,2-4,9-10H2,1H3,(H,32,33)
InChIKeyNNDXCJAEHUOVOB-UHFFFAOYSA-N
XLogP7.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.83
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-chloro-2-fluorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244609
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-(4-chloro-2-ethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244534
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-[[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
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871
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-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 58244450) is 6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)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(Cl)c1.
What is the InChIKey of 6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is NNDXCJAEHUOVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3O6/c1-34-17-11-21(28)19(22(29)12-17)3-2-4-24(31)15-5-7-16(8-6-15)36-26-14-25-20(13-23(26)30)18(27(32)33)9-10-35-25/h5-8,11-14,18H,2-4,9-10H2,1H3,(H,32,33).
What are the key properties of 6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 549.83 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 58244450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).