4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid

C19H27NO7 — CID 139741099

IUPAC4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid
SMILESCCCCCOC(=O)Nc1ccc(C(=O)O)c(OC(=O)OCCCCC)c1
InChIInChI=1S/C19H27NO7/c1-3-5-7-11-25-18(23)20-14-9-10-15(17(21)22)16(13-14)27-19(24)26-12-8-6-4-2/h9-10,13H,3-8,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyPRDNWMPSGIYMHY-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.83
Rot. Bonds11

About 4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid

4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid (PubChem CID 139741099) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid
PubChem CID139741099
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid
SMILESCCCCCOC(=O)Nc1ccc(C(=O)O)c(OC(=O)OCCCCC)c1
InChIInChI=1S/C19H27NO7/c1-3-5-7-11-25-18(23)20-14-9-10-15(17(21)22)16(13-14)27-19(24)26-12-8-6-4-2/h9-10,13H,3-8,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyPRDNWMPSGIYMHY-UHFFFAOYSA-N
XLogP4.83
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.83
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

methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate
CID 139740990
5-(dodecoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000995
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid
CID 139741071
3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid
CID 139741061
sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate
CID 139688580
dodecyl N-phenylcarbamate
CID 521818
4-(cyclohexyloxycarbonylamino)-2-ethoxycarbonyloxybenzoic acid
CID 139741080
3-(butoxycarbonylamino)benzoic acid
CID 70253445
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911

Frequently Asked Questions

What is the IUPAC name of 4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid?
The IUPAC name of 4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid (CID 139741099) is 4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid.
What is the SMILES notation for 4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid?
The canonical SMILES for 4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid is CCCCCOC(=O)Nc1ccc(C(=O)O)c(OC(=O)OCCCCC)c1.
What is the InChIKey of 4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid?
The InChIKey is PRDNWMPSGIYMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO7/c1-3-5-7-11-25-18(23)20-14-9-10-15(17(21)22)16(13-14)27-19(24)26-12-8-6-4-2/h9-10,13H,3-8,11-12H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid?
4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid has a molecular weight of 381.43 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid is sourced from PubChem (CID 139741099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).