3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid

C25H38ClNO7 — CID 139741061

IUPAC3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid
SMILESCCCCCCCCOC(=O)Nc1ccc(C(=O)O)c(OC(=O)OCCCCCCCC)c1Cl
InChIInChI=1S/C25H38ClNO7/c1-3-5-7-9-11-13-17-32-24(30)27-20-16-15-19(23(28)29)22(21(20)26)34-25(31)33-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyQAWJQKCRXKBRMF-UHFFFAOYSA-N
MW500.03 g/mol
LogP7.82
Rot. Bonds17

About 3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid

3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid (PubChem CID 139741061) has the molecular formula C25H38ClNO7 and a molecular weight of 500.03 g/mol. Its IUPAC name is 3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid
PubChem CID139741061
Molecular FormulaC25H38ClNO7
Molecular Weight500.03 g/mol
Exact Mass499.23
IUPAC Name3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid
SMILESCCCCCCCCOC(=O)Nc1ccc(C(=O)O)c(OC(=O)OCCCCCCCC)c1Cl
InChIInChI=1S/C25H38ClNO7/c1-3-5-7-9-11-13-17-32-24(30)27-20-16-15-19(23(28)29)22(21(20)26)34-25(31)33-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyQAWJQKCRXKBRMF-UHFFFAOYSA-N
XLogP7.82
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.03
LogP ≤ 57.82
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
3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845
4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid
CID 139741071
4-amino-2-butoxycarbonyloxy-3-methylbenzoic acid
CID 139745157
hexyl N-(3-chloro-2-hydroxyphenyl)carbamate
CID 69009032
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate
CID 139740990
octyl N-(2,4-diaminophenyl)carbamate
CID 22315946
dodecyl N-phenylcarbamate
CID 521818
methyl 2-(hexoxycarbonylamino)-5-hydroxybenzoate
CID 139715304
5-(dodecoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000995
4-dodecoxycarbonyloxybenzoic acid
CID 54565697

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid?
The IUPAC name of 3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid (CID 139741061) is 3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid.
What is the SMILES notation for 3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid?
The canonical SMILES for 3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid is CCCCCCCCOC(=O)Nc1ccc(C(=O)O)c(OC(=O)OCCCCCCCC)c1Cl.
What is the InChIKey of 3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid?
The InChIKey is QAWJQKCRXKBRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClNO7/c1-3-5-7-9-11-13-17-32-24(30)27-20-16-15-19(23(28)29)22(21(20)26)34-25(31)33-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid?
3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid has a molecular weight of 500.03 g/mol, XLogP of 7.82, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(octoxycarbonylamino)-2-octoxycarbonyloxybenzoic acid is sourced from PubChem (CID 139741061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).