8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid

C20H13Cl2NO3 — CID 10221728

IUPAC8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
SMILESO=C(O)c1cccc2c1Nc1cc(Cc3ccc(Cl)c(Cl)c3)ccc1O2
InChIInChI=1S/C20H13Cl2NO3/c21-14-6-4-11(9-15(14)22)8-12-5-7-17-16(10-12)23-19-13(20(24)25)2-1-3-18(19)26-17/h1-7,9-10,23H,8H2,(H,24,25)
InChIKeyKRCJRBAUOLTOGM-UHFFFAOYSA-N
MW386.23 g/mol
LogP6.13
Rot. Bonds3

About 8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid

8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid (PubChem CID 10221728) has the molecular formula C20H13Cl2NO3 and a molecular weight of 386.23 g/mol. Its IUPAC name is 8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
PubChem CID10221728
Molecular FormulaC20H13Cl2NO3
Molecular Weight386.23 g/mol
Exact Mass385.03
IUPAC Name8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
SMILESO=C(O)c1cccc2c1Nc1cc(Cc3ccc(Cl)c(Cl)c3)ccc1O2
InChIInChI=1S/C20H13Cl2NO3/c21-14-6-4-11(9-15(14)22)8-12-5-7-17-16(10-12)23-19-13(20(24)25)2-1-3-18(19)26-17/h1-7,9-10,23H,8H2,(H,24,25)
InChIKeyKRCJRBAUOLTOGM-UHFFFAOYSA-N
XLogP6.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.23
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10110654
8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-10H-phenoxazine-1-carboxylic acid
CID 10203191
7,8-dichloro-10H-phenoxazine-1-carboxylic acid
CID 59917041
7-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-10H-phenoxazine-1-carboxylic acid
CID 10223854
10H-phenoxazine-1,8-dicarboxylic acid
CID 125480198
9-chloro-10H-phenoxazine-1-carboxylic acid
CID 151951306
7-[2-(3,4-dichlorophenyl)ethyl]-3-nitro-12H-benzo[i]phenoxazine-1-carboxylic acid
CID 10117509
8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141032159
8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031846
8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid
CID 141032024
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
4-benzyl-2-chlorobenzoic acid
CID 150746352

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid (CID 10221728) is 8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid is O=C(O)c1cccc2c1Nc1cc(Cc3ccc(Cl)c(Cl)c3)ccc1O2.
What is the InChIKey of 8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid?
The InChIKey is KRCJRBAUOLTOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO3/c21-14-6-4-11(9-15(14)22)8-12-5-7-17-16(10-12)23-19-13(20(24)25)2-1-3-18(19)26-17/h1-7,9-10,23H,8H2,(H,24,25).
What are the key properties of 8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid?
8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid has a molecular weight of 386.23 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 10221728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).