3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid

C22H19NO4 — CID 141375202

IUPAC3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid
SMILESCc1cc(NC(=O)Oc2ccccc2)cc(C)c1-c1cccc(C(=O)O)c1
InChIInChI=1S/C22H19NO4/c1-14-11-18(23-22(26)27-19-9-4-3-5-10-19)12-15(2)20(14)16-7-6-8-17(13-16)21(24)25/h3-13H,1-2H3,(H,23,26)(H,24,25)
InChIKeyGOGBHYLRBZTNMH-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.28
Rot. Bonds4

About 3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid

3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid (PubChem CID 141375202) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid
PubChem CID141375202
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid
SMILESCc1cc(NC(=O)Oc2ccccc2)cc(C)c1-c1cccc(C(=O)O)c1
InChIInChI=1S/C22H19NO4/c1-14-11-18(23-22(26)27-19-9-4-3-5-10-19)12-15(2)20(14)16-7-6-8-17(13-16)21(24)25/h3-13H,1-2H3,(H,23,26)(H,24,25)
InChIKeyGOGBHYLRBZTNMH-UHFFFAOYSA-N
XLogP5.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate
CID 174743696
ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate
CID 178164704
phenyl N-(3-methyl-4-phenoxyphenyl)carbamate
CID 139442804
phenyl N-(2-tert-butyl-6-methyl-4-pyridinyl)carbamate
CID 169322759
[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
3,5-dichloro-4-(phenoxycarbonylamino)benzoic acid
CID 82811858
phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate
CID 141049260
4-methyl-5-(phenoxycarbonylamino)phthalic acid
CID 67543732
phenyl N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 7686624
phenyl N-(4-iodophenyl)carbamate
CID 73442286
3-(2,6-difluoro-3-methylphenyl)benzoic acid
CID 82822076
phenyl N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 110418385

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid?
The IUPAC name of 3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid (CID 141375202) is 3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid.
What is the SMILES notation for 3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid?
The canonical SMILES for 3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid is Cc1cc(NC(=O)Oc2ccccc2)cc(C)c1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid?
The InChIKey is GOGBHYLRBZTNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-14-11-18(23-22(26)27-19-9-4-3-5-10-19)12-15(2)20(14)16-7-6-8-17(13-16)21(24)25/h3-13H,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid?
3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid is sourced from PubChem (CID 141375202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).