4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate

C22H18ClN2O4- — CID 21147096

IUPAC4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate
SMILESCCc1cc(N(C(N)=O)c2cc(Cl)ccc2Oc2ccccc2)ccc1C(=O)[O-]
InChIInChI=1S/C22H19ClN2O4/c1-2-14-12-16(9-10-18(14)21(26)27)25(22(24)28)19-13-15(23)8-11-20(19)29-17-6-4-3-5-7-17/h3-13H,2H2,1H3,(H2,24,28)(H,26,27)/p-1
InChIKeyYZKLSDAONYMFJQ-UHFFFAOYSA-M
MW409.85 g/mol
LogP4.28
Rot. Bonds6

About 4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate

4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate (PubChem CID 21147096) has the molecular formula C22H18ClN2O4- and a molecular weight of 409.85 g/mol. Its IUPAC name is 4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate.

Molecular Properties

Compound Name4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate
PubChem CID21147096
Molecular FormulaC22H18ClN2O4-
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC Name4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate
SMILESCCc1cc(N(C(N)=O)c2cc(Cl)ccc2Oc2ccccc2)ccc1C(=O)[O-]
InChIInChI=1S/C22H19ClN2O4/c1-2-14-12-16(9-10-18(14)21(26)27)25(22(24)28)19-13-15(23)8-11-20(19)29-17-6-4-3-5-7-17/h3-13H,2H2,1H3,(H2,24,28)(H,26,27)/p-1
InChIKeyYZKLSDAONYMFJQ-UHFFFAOYSA-M
XLogP4.28
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate?
The IUPAC name of 4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate (CID 21147096) is 4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate.
What is the SMILES notation for 4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate?
The canonical SMILES for 4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate is CCc1cc(N(C(N)=O)c2cc(Cl)ccc2Oc2ccccc2)ccc1C(=O)[O-].
What is the InChIKey of 4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate?
The InChIKey is YZKLSDAONYMFJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19ClN2O4/c1-2-14-12-16(9-10-18(14)21(26)27)25(22(24)28)19-13-15(23)8-11-20(19)29-17-6-4-3-5-7-17/h3-13H,2H2,1H3,(H2,24,28)(H,26,27)/p-1.
What are the key properties of 4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate?
4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate has a molecular weight of 409.85 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate is sourced from PubChem (CID 21147096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).