5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid

C18H19NO4 — CID 168918436

IUPAC5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(C(N)=O)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H19NO4/c1-18(2,3)11-4-6-12(7-5-11)23-13-8-9-14(16(19)20)15(10-13)17(21)22/h4-10H,1-3H3,(H2,19,20)(H,21,22)
InChIKeyDAXDVGDMZRCFQV-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.57
Rot. Bonds4

About 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid

5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid (PubChem CID 168918436) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid
PubChem CID168918436
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc(C(N)=O)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H19NO4/c1-18(2,3)11-4-6-12(7-5-11)23-13-8-9-14(16(19)20)15(10-13)17(21)22/h4-10H,1-3H3,(H2,19,20)(H,21,22)
InChIKeyDAXDVGDMZRCFQV-UHFFFAOYSA-N
XLogP3.57
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid;3-propan-2-ylaniline
CID 168918435
4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
CID 63512968
4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
CID 67722518
4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
CID 63519632
2-amino-5-(4-carbamoylphenoxy)benzoic acid
CID 60986679
methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
CID 135375152
2-methyl-5-phenoxybenzamide;hydrochloride
CID 174534962
4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid
CID 67379167
2-hydroxy-5-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 154115475
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid
CID 18457666
4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
CID 67343205

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid?
The IUPAC name of 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid (CID 168918436) is 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid.
What is the SMILES notation for 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid?
The canonical SMILES for 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid is CC(C)(C)c1ccc(Oc2ccc(C(N)=O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid?
The InChIKey is DAXDVGDMZRCFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-18(2,3)11-4-6-12(7-5-11)23-13-8-9-14(16(19)20)15(10-13)17(21)22/h4-10H,1-3H3,(H2,19,20)(H,21,22).
What are the key properties of 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid?
5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid is sourced from PubChem (CID 168918436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).