2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid

C43H31NO10 — CID 46938438

IUPAC2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIInChI=1S/C43H31NO10/c45-39(42(48)49)30-10-16-34(17-11-30)52-25-27-6-7-32(26-53-35-18-12-31(13-19-35)40(46)43(50)51)38(24-27)41(47)44-33-14-22-37(23-15-33)54-36-20-8-29(9-21-36)28-4-2-1-3-5-28/h1-24H,25-26H2,(H,44,47)(H,48,49)(H,50,51)
InChIKeyVOJWGGTZIBFRLD-UHFFFAOYSA-N
MW721.72 g/mol
LogP8.09
Rot. Bonds15

About 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid

2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (PubChem CID 46938438) has the molecular formula C43H31NO10 and a molecular weight of 721.72 g/mol. Its IUPAC name is 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
PubChem CID46938438
Molecular FormulaC43H31NO10
Molecular Weight721.72 g/mol
Exact Mass721.19
IUPAC Name2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIInChI=1S/C43H31NO10/c45-39(42(48)49)30-10-16-34(17-11-30)52-25-27-6-7-32(26-53-35-18-12-31(13-19-35)40(46)43(50)51)38(24-27)41(47)44-33-14-22-37(23-15-33)54-36-20-8-29(9-21-36)28-4-2-1-3-5-28/h1-24H,25-26H2,(H,44,47)(H,48,49)(H,50,51)
InChIKeyVOJWGGTZIBFRLD-UHFFFAOYSA-N
XLogP8.09
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.72
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid with MolForge

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Related Compounds

Ono-3805
CID 11504627
2'-[(4-Methoxyphenyl)carbamoyl]biphenyl-2-carboxylic acid
CID 951257
Phenacyl 4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoate
CID 1739030
2-[2-[(6-Oxobenzo[c]chromen-2-yl)carbamoyl]phenyl]benzoic acid
CID 278718
3-[2-(4-Adamantan-1-yl-phenoxy)-acetylamino]-benzoic acid
CID 5124065
3,3',3'',3'''-{[25,26,27,28-Tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrayl]tetrakis(carbonylimino)}tetrakis{5-[(benzyloxy)carbonyl]benzoic acid}
CID 45028214
4-{3-[(Biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid
CID 3107993
2-{2-[N-(4-ethoxyphenyl)carbamoyl]phenyl}benzoic acid
CID 1101206
2-(1-Naphthyl)-2-oxoethyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 1218392
3-[(4-Methoxybenzoyl)amino]phenyl 3,4-dimethylbenzoate
CID 1321983
[4-[[3-(3,4-Dimethylbenzoyl)phenyl]carbamoyl]phenyl] acetate
CID 1369526
3-[(4-Phenylmethoxybenzoyl)amino]benzoic acid
CID 25706718

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (CID 46938438) is 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)c2)cc1.
What is the InChIKey of 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The InChIKey is VOJWGGTZIBFRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31NO10/c45-39(42(48)49)30-10-16-34(17-11-30)52-25-27-6-7-32(26-53-35-18-12-31(13-19-35)40(46)43(50)51)38(24-27)41(47)44-33-14-22-37(23-15-33)54-36-20-8-29(9-21-36)28-4-2-1-3-5-28/h1-24H,25-26H2,(H,44,47)(H,48,49)(H,50,51).
What are the key properties of 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid has a molecular weight of 721.72 g/mol, XLogP of 8.09, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 46938438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).