4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H19ClN2O4 — CID 47008589

IUPAC4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(C(=O)COc2ccc(-c3ccccc3)cc2Cl)c2ccccc2O1
InChIInChI=1S/C23H19ClN2O4/c24-17-12-16(15-6-2-1-3-7-15)10-11-19(17)29-14-22(27)26-13-21(23(25)28)30-20-9-5-4-8-18(20)26/h1-12,21H,13-14H2,(H2,25,28)
InChIKeyMARXYFFETQZBKN-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.67
Rot. Bonds5

About 4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 47008589) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID47008589
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(C(=O)COc2ccc(-c3ccccc3)cc2Cl)c2ccccc2O1
InChIInChI=1S/C23H19ClN2O4/c24-17-12-16(15-6-2-1-3-7-15)10-11-19(17)29-14-22(27)26-13-21(23(25)28)30-20-9-5-4-8-18(20)26/h1-12,21H,13-14H2,(H2,25,28)
InChIKeyMARXYFFETQZBKN-UHFFFAOYSA-N
XLogP3.67
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41198181
(2R)-4-[2-(2-chloro-5-methylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945811
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-phenylphenoxy)ethanone
CID 124611392
(2R)-4-[2-[(1-oxo-2,3-dihydroinden-4-yl)oxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 36578142
[2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 16578485
4-[2-(2-carbamoyl-5-methylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 56684945
4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 133185734
2-(2-chloro-4-phenylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119401188
(2R)-4-[2-(2,5-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009346
(2S)-4-[2-(2,4-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009551
2-[1-[2-(2-chloro-4-phenylphenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119178255
(2R)-4-[2-(5-acetyl-2-methoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39910688

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 47008589) is 4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(C(=O)COc2ccc(-c3ccccc3)cc2Cl)c2ccccc2O1.
What is the InChIKey of 4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MARXYFFETQZBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c24-17-12-16(15-6-2-1-3-7-15)10-11-19(17)29-14-22(27)26-13-21(23(25)28)30-20-9-5-4-8-18(20)26/h1-12,21H,13-14H2,(H2,25,28).
What are the key properties of 4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 422.87 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 47008589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).