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

C27H26ClNO7 — CID 44598938

IUPAC6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1ccc(CCNC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)c(OC)c1
InChIInChI=1S/C27H26ClNO7/c1-33-19-8-3-16(23(13-19)34-2)9-11-29-26(30)17-4-6-18(7-5-17)36-25-15-24-21(14-22(25)28)20(27(31)32)10-12-35-24/h3-8,13-15,20H,9-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyAWJIBSGHNJHVLL-UHFFFAOYSA-N
MW511.96 g/mol
LogP5.07
Rot. Bonds9

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

6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44598938) has the molecular formula C27H26ClNO7 and a molecular weight of 511.96 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44598938
Molecular FormulaC27H26ClNO7
Molecular Weight511.96 g/mol
Exact Mass511.14
IUPAC Name6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1ccc(CCNC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)c(OC)c1
InChIInChI=1S/C27H26ClNO7/c1-33-19-8-3-16(23(13-19)34-2)9-11-29-26(30)17-4-6-18(7-5-17)36-25-15-24-21(14-22(25)28)20(27(31)32)10-12-35-24/h3-8,13-15,20H,9-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyAWJIBSGHNJHVLL-UHFFFAOYSA-N
XLogP5.07
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44598938) is 6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is COc1ccc(CCNC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)c(OC)c1.
What is the InChIKey of 6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is AWJIBSGHNJHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO7/c1-33-19-8-3-16(23(13-19)34-2)9-11-29-26(30)17-4-6-18(7-5-17)36-25-15-24-21(14-22(25)28)20(27(31)32)10-12-35-24/h3-8,13-15,20H,9-12H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 511.96 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44598938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).