2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid

C26H24N2O7 — CID 70829235

IUPAC2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid
SMILESCCN(CC)c1ccc2nc3c(C(=O)O)c(-c4ccc(CC(=O)O)cc4)c(=O)c(OC)c-3oc2c1
InChIInChI=1S/C26H24N2O7/c1-4-28(5-2)16-10-11-17-18(13-16)35-24-22(27-17)21(26(32)33)20(23(31)25(24)34-3)15-8-6-14(7-9-15)12-19(29)30/h6-11,13H,4-5,12H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyJIFUVXOJKVSSBL-UHFFFAOYSA-N
MW476.49 g/mol
LogP4.14
Rot. Bonds8

About 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid

2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid (PubChem CID 70829235) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid
PubChem CID70829235
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid
SMILESCCN(CC)c1ccc2nc3c(C(=O)O)c(-c4ccc(CC(=O)O)cc4)c(=O)c(OC)c-3oc2c1
InChIInChI=1S/C26H24N2O7/c1-4-28(5-2)16-10-11-17-18(13-16)35-24-22(27-17)21(26(32)33)20(23(31)25(24)34-3)15-8-6-14(7-9-15)12-19(29)30/h6-11,13H,4-5,12H2,1-3H3,(H,29,30)(H,32,33)
InChIKeyJIFUVXOJKVSSBL-UHFFFAOYSA-N
XLogP4.14
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-(diethylamino)-1,4-difluoro-2-phenylphenoxazin-3-one
CID 15808261
2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid
CID 70829245
9-(diethylamino)-5-oxo-N-phenylbenzo[a]phenoxazine-6-carboxamide
CID 18730904
6-bromo-9-(diethylamino)benzo[a]phenoxazin-5-one
CID 14512391
6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid
CID 10527463
9-[bis(2-methoxyethyl)amino]-6-chlorobenzo[a]phenoxazin-5-one
CID 18730942
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431
4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid
CID 102469977
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
2-[4-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]phenyl]acetic acid
CID 69172282
N-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-1-yl]acetamide
CID 20688806
4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile
CID 153356351

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid?
The IUPAC name of 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid (CID 70829235) is 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid?
The canonical SMILES for 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid is CCN(CC)c1ccc2nc3c(C(=O)O)c(-c4ccc(CC(=O)O)cc4)c(=O)c(OC)c-3oc2c1.
What is the InChIKey of 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid?
The InChIKey is JIFUVXOJKVSSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-4-28(5-2)16-10-11-17-18(13-16)35-24-22(27-17)21(26(32)33)20(23(31)25(24)34-3)15-8-6-14(7-9-15)12-19(29)30/h6-11,13H,4-5,12H2,1-3H3,(H,29,30)(H,32,33).
What are the key properties of 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid?
2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid has a molecular weight of 476.49 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid is sourced from PubChem (CID 70829235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).