CID 88523038

C42H44N4O11P2 — CID 88523038

IUPAC—
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)N(C(C)(C)P(=O)=O)C(=O)C3(C)C)cc1.CC1(C)C(=O)N(C(C)(C)P(=O)=O)c2cc(NC(=O)c3ccc(O)cc3)ccc21
InChIInChI=1S/C22H23N2O6P.C20H21N2O5P/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;1-19(2)15-10-7-13(21-17(24)12-5-8-14(23)9-6-12)11-16(15)22(18(19)25)20(3,4)28(26)27/h6-12H,1-5H3,(H,23,26);5-11,23H,1-4H3,(H,21,24)
InChIKeyLIFUSJAYAWHTAS-UHFFFAOYSA-N
MW842.78 g/mol
LogP8.58
Rot. Bonds9

About CID 88523038

CID 88523038 (PubChem CID 88523038) has the molecular formula C42H44N4O11P2 and a molecular weight of 842.78 g/mol.

Molecular Properties

Compound NameCID 88523038
PubChem CID88523038
Molecular FormulaC42H44N4O11P2
Molecular Weight842.78 g/mol
Exact Mass842.25
IUPAC Name—
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)N(C(C)(C)P(=O)=O)C(=O)C3(C)C)cc1.CC1(C)C(=O)N(C(C)(C)P(=O)=O)c2cc(NC(=O)c3ccc(O)cc3)ccc21
InChIInChI=1S/C22H23N2O6P.C20H21N2O5P/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;1-19(2)15-10-7-13(21-17(24)12-5-8-14(23)9-6-12)11-16(15)22(18(19)25)20(3,4)28(26)27/h6-12H,1-5H3,(H,23,26);5-11,23H,1-4H3,(H,21,24)
InChIKeyLIFUSJAYAWHTAS-UHFFFAOYSA-N
XLogP8.58
TPSA213.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.78
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 88523039
CID 88523039
[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl] acetate
CID 19760315
[4-[[4-[(3-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]phenyl] acetate
CID 3881325
[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-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
[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927899
[4-[[4-(tert-butylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 1311332
[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927824

Frequently Asked Questions

What is the IUPAC name of CID 88523038?
The IUPAC name of CID 88523038 (CID 88523038) is not available.
What is the SMILES notation for CID 88523038?
The canonical SMILES for CID 88523038 is CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)N(C(C)(C)P(=O)=O)C(=O)C3(C)C)cc1.CC1(C)C(=O)N(C(C)(C)P(=O)=O)c2cc(NC(=O)c3ccc(O)cc3)ccc21.
What is the InChIKey of CID 88523038?
The InChIKey is LIFUSJAYAWHTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O6P.C20H21N2O5P/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;1-19(2)15-10-7-13(21-17(24)12-5-8-14(23)9-6-12)11-16(15)22(18(19)25)20(3,4)28(26)27/h6-12H,1-5H3,(H,23,26);5-11,23H,1-4H3,(H,21,24).
What are the key properties of CID 88523038?
CID 88523038 has a molecular weight of 842.78 g/mol, XLogP of 8.58, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88523038 is sourced from PubChem (CID 88523038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).