8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid

C24H21NO5 — CID 141031846

IUPAC8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid
SMILESCc1ccc(CCc2ccc3c(c2)Nc2c(cc(C(=O)O)cc2C(=O)O)O3)cc1C
InChIInChI=1S/C24H21NO5/c1-13-3-4-15(9-14(13)2)5-6-16-7-8-20-19(10-16)25-22-18(24(28)29)11-17(23(26)27)12-21(22)30-20/h3-4,7-12,25H,5-6H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyKVXXNQJYWGAWIM-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.33
Rot. Bonds5

About 8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid

8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid (PubChem CID 141031846) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is 8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid
PubChem CID141031846
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid
SMILESCc1ccc(CCc2ccc3c(c2)Nc2c(cc(C(=O)O)cc2C(=O)O)O3)cc1C
InChIInChI=1S/C24H21NO5/c1-13-3-4-15(9-14(13)2)5-6-16-7-8-20-19(10-16)25-22-18(24(28)29)11-17(23(26)27)12-21(22)30-20/h3-4,7-12,25H,5-6H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyKVXXNQJYWGAWIM-UHFFFAOYSA-N
XLogP5.33
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7,8-dihydroxy-10H-phenoxazine-1,3-dicarboxylic acid
CID 141032051
7-[(3,4-dihydroxyphenyl)methyl]-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031949
8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid
CID 10203191
10H-phenoxazine-1,8-dicarboxylic acid
CID 125480198
7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031952
3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid
CID 141031888
8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid
CID 141032024
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174481865
2-[(3,4-dimethylbenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342308
7,8-dichloro-10H-phenoxazine-1-carboxylic acid
CID 59917041
7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid
CID 10117509

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid?
The IUPAC name of 8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid (CID 141031846) is 8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid.
What is the SMILES notation for 8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid?
The canonical SMILES for 8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid is Cc1ccc(CCc2ccc3c(c2)Nc2c(cc(C(=O)O)cc2C(=O)O)O3)cc1C.
What is the InChIKey of 8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid?
The InChIKey is KVXXNQJYWGAWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-13-3-4-15(9-14(13)2)5-6-16-7-8-20-19(10-16)25-22-18(24(28)29)11-17(23(26)27)12-21(22)30-20/h3-4,7-12,25H,5-6H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid?
8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid has a molecular weight of 403.43 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid is sourced from PubChem (CID 141031846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).