methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate

C25H41NO5 — CID 139715263

IUPACmethyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)Nc1cccc(O)c1C(=O)OC
InChIInChI=1S/C25H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-25(29)26-21-18-17-19-22(27)23(21)24(28)30-2/h17-19,27H,3-16,20H2,1-2H3,(H,26,29)
InChIKeyARBTYWGMRNHSMX-UHFFFAOYSA-N
MW435.61 g/mol
LogP7.21
Rot. Bonds17

About methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate

methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate (PubChem CID 139715263) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate
PubChem CID139715263
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Namemethyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)Nc1cccc(O)c1C(=O)OC
InChIInChI=1S/C25H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-25(29)26-21-18-17-19-22(27)23(21)24(28)30-2/h17-19,27H,3-16,20H2,1-2H3,(H,26,29)
InChIKeyARBTYWGMRNHSMX-UHFFFAOYSA-N
XLogP7.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
CID 108745812
hexyl N-(3-chloro-2-hydroxyphenyl)carbamate
CID 69009032
3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845
methyl 2-(hexoxycarbonylamino)-5-hydroxybenzoate
CID 139715304
pentyl N-(2,3-dimethylphenyl)carbamate
CID 67224128
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
octadecyl N-(2,6-dimethylphenyl)carbamate
CID 10002058
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
dodecyl N-phenylcarbamate
CID 521818
2-(butoxycarbonylamino)-6-propylbenzoic acid
CID 19845692
2-(butoxycarbonylamino)-6-butylbenzoic acid
CID 19845684
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate?
The IUPAC name of methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate (CID 139715263) is methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate.
What is the SMILES notation for methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate?
The canonical SMILES for methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate is CCCCCCCCCCCCCCCCOC(=O)Nc1cccc(O)c1C(=O)OC.
What is the InChIKey of methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate?
The InChIKey is ARBTYWGMRNHSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-25(29)26-21-18-17-19-22(27)23(21)24(28)30-2/h17-19,27H,3-16,20H2,1-2H3,(H,26,29).
What are the key properties of methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate?
methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate has a molecular weight of 435.61 g/mol, XLogP of 7.21, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate is sourced from PubChem (CID 139715263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).