2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid

C20H23NO4 — CID 19845780

IUPAC2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
SMILESCCCCCc1cccc(NC(=O)OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C20H23NO4/c1-2-3-5-11-16-12-8-13-17(18(16)19(22)23)21-20(24)25-14-15-9-6-4-7-10-15/h4,6-10,12-13H,2-3,5,11,14H2,1H3,(H,21,24)(H,22,23)
InChIKeyDVLOJALAQMOQKK-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.87
Rot. Bonds8

About 2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid

2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid (PubChem CID 19845780) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
PubChem CID19845780
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
SMILESCCCCCc1cccc(NC(=O)OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C20H23NO4/c1-2-3-5-11-16-12-8-13-17(18(16)19(22)23)21-20(24)25-14-15-9-6-4-7-10-15/h4,6-10,12-13H,2-3,5,11,14H2,1H3,(H,21,24)(H,22,23)
InChIKeyDVLOJALAQMOQKK-UHFFFAOYSA-N
XLogP4.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(butoxycarbonylamino)-6-butylbenzoic acid
CID 19845684
2-(butoxycarbonylamino)-6-propylbenzoic acid
CID 19845692
2-ethyl-6-(propoxycarbonylamino)benzoic acid
CID 19845860
benzyl 2-(ethoxycarbonylamino)-6-ethylbenzoate
CID 70462844
dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
3-[2-hydroxy-3-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 54120837
5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
CID 22053835
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
2-decyl-6-methoxybenzoic acid
CID 20757679
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
3-dodecylphthalic acid
CID 19855185

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid (CID 19845780) is 2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid is CCCCCc1cccc(NC(=O)OCc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid?
The InChIKey is DVLOJALAQMOQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-2-3-5-11-16-12-8-13-17(18(16)19(22)23)21-20(24)25-14-15-9-6-4-7-10-15/h4,6-10,12-13H,2-3,5,11,14H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid?
2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 19845780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).