6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C26H22Cl3NO5 — CID 44601356

IUPAC6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1cc(C(=O)NCCc2ccc(Cl)cc2Cl)ccc1Oc1cc2c(cc1Cl)C(C(=O)O)CCO2
InChIInChI=1S/C26H22Cl3NO5/c1-14-10-16(25(31)30-8-6-15-2-4-17(27)11-20(15)28)3-5-22(14)35-24-13-23-19(12-21(24)29)18(26(32)33)7-9-34-23/h2-5,10-13,18H,6-9H2,1H3,(H,30,31)(H,32,33)
InChIKeySCHCLCMDUAFRNN-UHFFFAOYSA-N
MW534.82 g/mol
LogP6.67
Rot. Bonds7

About 6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44601356) has the molecular formula C26H22Cl3NO5 and a molecular weight of 534.82 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44601356
Molecular FormulaC26H22Cl3NO5
Molecular Weight534.82 g/mol
Exact Mass533.06
IUPAC Name6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1cc(C(=O)NCCc2ccc(Cl)cc2Cl)ccc1Oc1cc2c(cc1Cl)C(C(=O)O)CCO2
InChIInChI=1S/C26H22Cl3NO5/c1-14-10-16(25(31)30-8-6-15-2-4-17(27)11-20(15)28)3-5-22(14)35-24-13-23-19(12-21(24)29)18(26(32)33)7-9-34-23/h2-5,10-13,18H,6-9H2,1H3,(H,30,31)(H,32,33)
InChIKeySCHCLCMDUAFRNN-UHFFFAOYSA-N
XLogP6.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.82
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-7-[4-[2-(4-chloro-2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080392
(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822690
(4R)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822689
CID 89121448
CID 89121448
6-chloro-7-[4-[2-[4-chloro-2-(2-cyclopropylethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143918941
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
6-chloro-7-[4-[4-(2,4-dichlorophenyl)butanoyl]-3-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244434
6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143919001
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871
ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080996
6-chloro-7-[4-[6-(2,4-dichlorophenyl)hexanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244465

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44601356) is 6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is Cc1cc(C(=O)NCCc2ccc(Cl)cc2Cl)ccc1Oc1cc2c(cc1Cl)C(C(=O)O)CCO2.
What is the InChIKey of 6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is SCHCLCMDUAFRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3NO5/c1-14-10-16(25(31)30-8-6-15-2-4-17(27)11-20(15)28)3-5-22(14)35-24-13-23-19(12-21(24)29)18(26(32)33)7-9-34-23/h2-5,10-13,18H,6-9H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 534.82 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44601356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).