2-[(3,4-dimethylphenyl)carbamoyl]terephthalate

C17H13NO5-2 — CID 7364814

IUPAC2-[(3,4-dimethylphenyl)carbamoyl]terephthalate
SMILESCc1ccc(NC(=O)c2cc(C(=O)[O-])ccc2C(=O)[O-])cc1C
InChIInChI=1S/C17H15NO5/c1-9-3-5-12(7-10(9)2)18-15(19)14-8-11(16(20)21)4-6-13(14)17(22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-2
InChIKeyFRKOXAYCFPCIAZ-UHFFFAOYSA-L
MW311.29 g/mol
LogP0.28
Rot. Bonds4

About 2-[(3,4-dimethylphenyl)carbamoyl]terephthalate

2-[(3,4-dimethylphenyl)carbamoyl]terephthalate (PubChem CID 7364814) has the molecular formula C17H13NO5-2 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)carbamoyl]terephthalate.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)carbamoyl]terephthalate
PubChem CID7364814
Molecular FormulaC17H13NO5-2
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name2-[(3,4-dimethylphenyl)carbamoyl]terephthalate
SMILESCc1ccc(NC(=O)c2cc(C(=O)[O-])ccc2C(=O)[O-])cc1C
InChIInChI=1S/C17H15NO5/c1-9-3-5-12(7-10(9)2)18-15(19)14-8-11(16(20)21)4-6-13(14)17(22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-2
InChIKeyFRKOXAYCFPCIAZ-UHFFFAOYSA-L
XLogP0.28
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 15943706
N-(3,4-dimethylphenyl)-2,4,5-trimethylbenzamide
CID 100707473
N-(3,4-dimethylphenyl)-2,3,4-trimethylbenzamide
CID 163590509
1-N,4-N-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
CID 4945134
1-N-(4-acetylphenyl)-4-N-(3,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049646
2-chloro-N-[4-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 2990559
2-[(4-carboxylatophenyl)carbamoyl]benzoate
CID 6936041
N-(3,4-dimethylphenyl)-2,3-dimethylbenzamide
CID 26593883
2-methyl-4-(2-methylpropanoylamino)benzoate
CID 22303277
3,4-dichloro-N-(3,4-dimethylphenyl)benzamide
CID 677956
4-bromo-N-(3,4-dimethylphenyl)-3-methylbenzamide
CID 113396743
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)carbamoyl]terephthalate?
The IUPAC name of 2-[(3,4-dimethylphenyl)carbamoyl]terephthalate (CID 7364814) is 2-[(3,4-dimethylphenyl)carbamoyl]terephthalate.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)carbamoyl]terephthalate?
The canonical SMILES for 2-[(3,4-dimethylphenyl)carbamoyl]terephthalate is Cc1ccc(NC(=O)c2cc(C(=O)[O-])ccc2C(=O)[O-])cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)carbamoyl]terephthalate?
The InChIKey is FRKOXAYCFPCIAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H15NO5/c1-9-3-5-12(7-10(9)2)18-15(19)14-8-11(16(20)21)4-6-13(14)17(22)23/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-2.
What are the key properties of 2-[(3,4-dimethylphenyl)carbamoyl]terephthalate?
2-[(3,4-dimethylphenyl)carbamoyl]terephthalate has a molecular weight of 311.29 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)carbamoyl]terephthalate is sourced from PubChem (CID 7364814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).