2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid

C35H31N3O8Si2 — CID 137331119

IUPAC2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid
SMILESCc1ccc(Oc2ccc(NC(=O)c3cc(C(=O)O)c(C(=O)Nc4ccc(Oc5ccc(N[SiH2][SiH3])cc5)cc4)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C35H31N3O8Si2/c1-20-2-10-24(11-3-20)45-25-12-4-21(5-13-25)36-32(39)28-18-31(35(43)44)29(19-30(28)34(41)42)33(40)37-22-6-14-26(15-7-22)46-27-16-8-23(9-17-27)38-48-47/h2-19,38H,48H2,1,47H3,(H,36,39)(H,37,40)(H,41,42)(H,43,44)
InChIKeyXASUCYNVDMRSRJ-UHFFFAOYSA-N
MW677.82 g/mol
LogP5.26
Rot. Bonds12

About 2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid

2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid (PubChem CID 137331119) has the molecular formula C35H31N3O8Si2 and a molecular weight of 677.82 g/mol. Its IUPAC name is 2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid.

Molecular Properties

Compound Name2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid
PubChem CID137331119
Molecular FormulaC35H31N3O8Si2
Molecular Weight677.82 g/mol
Exact Mass677.16
IUPAC Name2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid
SMILESCc1ccc(Oc2ccc(NC(=O)c3cc(C(=O)O)c(C(=O)Nc4ccc(Oc5ccc(N[SiH2][SiH3])cc5)cc4)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C35H31N3O8Si2/c1-20-2-10-24(11-3-20)45-25-12-4-21(5-13-25)36-32(39)28-18-31(35(43)44)29(19-30(28)34(41)42)33(40)37-22-6-14-26(15-7-22)46-27-16-8-23(9-17-27)38-48-47/h2-19,38H,48H2,1,47H3,(H,36,39)(H,37,40)(H,41,42)(H,43,44)
InChIKeyXASUCYNVDMRSRJ-UHFFFAOYSA-N
XLogP5.26
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.82
LogP ≤ 55.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid
CID 140551195
4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
CID 122538500
5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid
CID 118912394
2-fluoro-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 759350
4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid
CID 20750530
5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
CID 118520306
5-[(4-phenoxyphenyl)carbamoyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139671784
N-(4-methoxyphenyl)-4-(4-methylphenoxy)benzamide
CID 16651033
N-(4-fluorophenyl)-4-(4-methylphenoxy)benzamide
CID 16651045
2-[(3-aminobenzoyl)amino]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 17261173
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
6-[(4-methylphenyl)carbamoyl]-3H-benzimidazole-5-carboxylic acid
CID 123402991

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid?
The IUPAC name of 2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid (CID 137331119) is 2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid.
What is the SMILES notation for 2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid?
The canonical SMILES for 2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid is Cc1ccc(Oc2ccc(NC(=O)c3cc(C(=O)O)c(C(=O)Nc4ccc(Oc5ccc(N[SiH2][SiH3])cc5)cc4)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid?
The InChIKey is XASUCYNVDMRSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O8Si2/c1-20-2-10-24(11-3-20)45-25-12-4-21(5-13-25)36-32(39)28-18-31(35(43)44)29(19-30(28)34(41)42)33(40)37-22-6-14-26(15-7-22)46-27-16-8-23(9-17-27)38-48-47/h2-19,38H,48H2,1,47H3,(H,36,39)(H,37,40)(H,41,42)(H,43,44).
What are the key properties of 2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid?
2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid has a molecular weight of 677.82 g/mol, XLogP of 5.26, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid is sourced from PubChem (CID 137331119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).