5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid

C18H18ClNO4 — CID 68846109

IUPAC5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid
SMILESCNC(=O)c1ccc(-c2ccc(OC(C)C)c(C(=O)O)c2)cc1Cl
InChIInChI=1S/C18H18ClNO4/c1-10(2)24-16-7-5-11(8-14(16)18(22)23)12-4-6-13(15(19)9-12)17(21)20-3/h4-10H,1-3H3,(H,20,21)(H,22,23)
InChIKeyADEDMMVEIRPFCR-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.85
Rot. Bonds5

About 5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid

5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid (PubChem CID 68846109) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid
PubChem CID68846109
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid
SMILESCNC(=O)c1ccc(-c2ccc(OC(C)C)c(C(=O)O)c2)cc1Cl
InChIInChI=1S/C18H18ClNO4/c1-10(2)24-16-7-5-11(8-14(16)18(22)23)12-4-6-13(15(19)9-12)17(21)20-3/h4-10H,1-3H3,(H,20,21)(H,22,23)
InChIKeyADEDMMVEIRPFCR-UHFFFAOYSA-N
XLogP3.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid?
The IUPAC name of 5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid (CID 68846109) is 5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid is CNC(=O)c1ccc(-c2ccc(OC(C)C)c(C(=O)O)c2)cc1Cl.
What is the InChIKey of 5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid?
The InChIKey is ADEDMMVEIRPFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-10(2)24-16-7-5-11(8-14(16)18(22)23)12-4-6-13(15(19)9-12)17(21)20-3/h4-10H,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid?
5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid has a molecular weight of 347.80 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(methylcarbamoyl)phenyl]-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 68846109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).