2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid

C18H17NO5 — CID 90451427

IUPAC2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid
SMILESCC1(c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)OCCO1
InChIInChI=1S/C18H17NO5/c1-18(23-10-11-24-18)12-6-8-13(9-7-12)19-16(20)14-4-2-3-5-15(14)17(21)22/h2-9H,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyNUYHXDVFBNEMOC-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.86
Rot. Bonds4

About 2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid

2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid (PubChem CID 90451427) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid
PubChem CID90451427
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid
SMILESCC1(c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)OCCO1
InChIInChI=1S/C18H17NO5/c1-18(23-10-11-24-18)12-6-8-13(9-7-12)19-16(20)14-4-2-3-5-15(14)17(21)22/h2-9H,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyNUYHXDVFBNEMOC-UHFFFAOYSA-N
XLogP2.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
2-[[4-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 4544849
2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]benzoic acid
CID 680540
2-[2-[(4-acetamidophenyl)carbamoyl]phenyl]benzoic acid
CID 1113667
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid
CID 85472718
2-[[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]carbamoyl]benzoic acid
CID 122605301
2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 1008649
2-[[4-(2-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 70637125
2-[[2-[(4-fluorophenyl)carbamoyl]phenyl]carbamoyl]benzoic acid
CID 982173
2-[[4-(2-hydroxyethyl)phenyl]carbamoyl]benzoic acid
CID 61236618
2-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17218177

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid (CID 90451427) is 2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid is CC1(c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)OCCO1.
What is the InChIKey of 2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid?
The InChIKey is NUYHXDVFBNEMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-18(23-10-11-24-18)12-6-8-13(9-7-12)19-16(20)14-4-2-3-5-15(14)17(21)22/h2-9H,10-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid?
2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 90451427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).