CID 88523039

C22H23N2O6P — CID 88523039

IUPAC—
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)N(C(C)(C)P(=O)=O)C(=O)C3(C)C)cc1
InChIInChI=1S/C22H23N2O6P/c1-13(25)30-16-9-6-14(7-10-16)19(26)23-15-8-11-17-18(12-15)24(20(27)21(17,2)3)22(4,5)31(28)29/h6-12H,1-5H3,(H,23,26)
InChIKeyZJJWAIIQBQSDOC-UHFFFAOYSA-N
MW442.41 g/mol
LogP4.40
Rot. Bonds5

About CID 88523039

CID 88523039 (PubChem CID 88523039) has the molecular formula C22H23N2O6P and a molecular weight of 442.41 g/mol.

Molecular Properties

Compound NameCID 88523039
PubChem CID88523039
Molecular FormulaC22H23N2O6P
Molecular Weight442.41 g/mol
Exact Mass442.13
IUPAC Name—
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)N(C(C)(C)P(=O)=O)C(=O)C3(C)C)cc1
InChIInChI=1S/C22H23N2O6P/c1-13(25)30-16-9-6-14(7-10-16)19(26)23-15-8-11-17-18(12-15)24(20(27)21(17,2)3)22(4,5)31(28)29/h6-12H,1-5H3,(H,23,26)
InChIKeyZJJWAIIQBQSDOC-UHFFFAOYSA-N
XLogP4.40
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 88523038
CID 88523038
[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl] acetate
CID 19760315
[4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate
CID 4048166
(4-benzamidophenyl) acetate
CID 34734144
5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate
CID 54711888
[4-[[4-[(3-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]phenyl] acetate
CID 3881325
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 1254888
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446
CID 67939199
CID 67939199
[4-[[4-(tert-butylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 1311332
[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927824
methyl 2-[5-[(4-methoxybenzoyl)amino]-3,3-dimethyl-2-oxoindol-1-yl]acetate
CID 75538530

Frequently Asked Questions

What is the IUPAC name of CID 88523039?
The IUPAC name of CID 88523039 (CID 88523039) is not available.
What is the SMILES notation for CID 88523039?
The canonical SMILES for CID 88523039 is CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)N(C(C)(C)P(=O)=O)C(=O)C3(C)C)cc1.
What is the InChIKey of CID 88523039?
The InChIKey is ZJJWAIIQBQSDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O6P/c1-13(25)30-16-9-6-14(7-10-16)19(26)23-15-8-11-17-18(12-15)24(20(27)21(17,2)3)22(4,5)31(28)29/h6-12H,1-5H3,(H,23,26).
What are the key properties of CID 88523039?
CID 88523039 has a molecular weight of 442.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88523039 is sourced from PubChem (CID 88523039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).