4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid

C17H23NO7 — CID 139741071

IUPAC4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid
SMILESCCCCOC(=O)Nc1ccc(C(=O)O)cc1OC(=O)OCCCC
InChIInChI=1S/C17H23NO7/c1-3-5-9-23-16(21)18-13-8-7-12(15(19)20)11-14(13)25-17(22)24-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyIDXRFWNKBXQPJB-UHFFFAOYSA-N
MW353.37 g/mol
LogP4.05
Rot. Bonds9

About 4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid

4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid (PubChem CID 139741071) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid
PubChem CID139741071
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid
SMILESCCCCOC(=O)Nc1ccc(C(=O)O)cc1OC(=O)OCCCC
InChIInChI=1S/C17H23NO7/c1-3-5-9-23-16(21)18-13-8-7-12(15(19)20)11-14(13)25-17(22)24-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyIDXRFWNKBXQPJB-UHFFFAOYSA-N
XLogP4.05
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid
CID 139741099
4-dodecoxycarbonyloxybenzoic acid
CID 54565697
3-(butoxycarbonylamino)benzoic acid
CID 70253445
4-nonoxycarbonyloxybenzoic acid;hydrochloride
CID 67933333
3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid
CID 139741061
butyl N-(2,4-dibromophenyl)carbamate
CID 56698243
2-pentoxyterephthalic acid
CID 86182031
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate
CID 139740990
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
octyl N-(2,4-diaminophenyl)carbamate
CID 22315946
[5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate
CID 66926727

Frequently Asked Questions

What is the IUPAC name of 4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid?
The IUPAC name of 4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid (CID 139741071) is 4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid.
What is the SMILES notation for 4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid?
The canonical SMILES for 4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid is CCCCOC(=O)Nc1ccc(C(=O)O)cc1OC(=O)OCCCC.
What is the InChIKey of 4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid?
The InChIKey is IDXRFWNKBXQPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7/c1-3-5-9-23-16(21)18-13-8-7-12(15(19)20)11-14(13)25-17(22)24-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid?
4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid has a molecular weight of 353.37 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid is sourced from PubChem (CID 139741071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).