2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid

C18H16N2O4 — CID 85471400

IUPAC2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid
SMILESCC(C)Oc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C#N
InChIInChI=1S/C18H16N2O4/c1-11(2)24-16-8-7-13(9-12(16)10-19)20-17(21)14-5-3-4-6-15(14)18(22)23/h3-9,11H,1-2H3,(H,20,21)(H,22,23)
InChIKeyZFTDKQRBBWJACQ-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.30
Rot. Bonds5

About 2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid

2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid (PubChem CID 85471400) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid
PubChem CID85471400
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid
SMILESCC(C)Oc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C#N
InChIInChI=1S/C18H16N2O4/c1-11(2)24-16-8-7-13(9-12(16)10-19)20-17(21)14-5-3-4-6-15(14)18(22)23/h3-9,11H,1-2H3,(H,20,21)(H,22,23)
InChIKeyZFTDKQRBBWJACQ-UHFFFAOYSA-N
XLogP3.30
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid
CID 85473077
N-(3-cyano-4-propan-2-yloxyphenyl)formamide
CID 169157316
5-amino-N-(3-cyano-4-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 141478656
2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid
CID 157435847
2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid
CID 90451445
1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea
CID 99800243
N-(3,4-dicyanophenyl)-2-(methylamino)benzamide
CID 107791441
N-[3-cyano-4-(1-methoxyethoxy)phenyl]pyridine-2-carboxamide
CID 141478642
2-propan-2-yloxy-N-[4-[(2-propan-2-yloxybenzoyl)amino]phenyl]benzamide
CID 17046033
N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide
CID 166763096
1-(3-cyano-4-propan-2-yloxyphenyl)-3-(1-methylpyrazol-3-yl)urea
CID 86799894
N-(3-cyano-4-propan-2-yloxyphenyl)-1-methoxycyclohexane-1-carboxamide
CID 99822738

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid (CID 85471400) is 2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid is CC(C)Oc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C#N.
What is the InChIKey of 2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid?
The InChIKey is ZFTDKQRBBWJACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11(2)24-16-8-7-13(9-12(16)10-19)20-17(21)14-5-3-4-6-15(14)18(22)23/h3-9,11H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid?
2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 85471400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).