methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate

C30H49NO7 — CID 139740990

IUPACmethyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate
SMILESCCCCCCCCCCOC(=O)Nc1ccc(C(=O)OC)c(OC(=O)OCCCCCCCCCC)c1
InChIInChI=1S/C30H49NO7/c1-4-6-8-10-12-14-16-18-22-36-29(33)31-25-20-21-26(28(32)35-3)27(24-25)38-30(34)37-23-19-17-15-13-11-9-7-5-2/h20-21,24H,4-19,22-23H2,1-3H3,(H,31,33)
InChIKeyUWESWGCAHLFDGF-UHFFFAOYSA-N
MW535.72 g/mol
LogP8.82
Rot. Bonds21

About methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate

methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate (PubChem CID 139740990) has the molecular formula C30H49NO7 and a molecular weight of 535.72 g/mol. Its IUPAC name is methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate.

Molecular Properties

Compound Namemethyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate
PubChem CID139740990
Molecular FormulaC30H49NO7
Molecular Weight535.72 g/mol
Exact Mass535.35
IUPAC Namemethyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate
SMILESCCCCCCCCCCOC(=O)Nc1ccc(C(=O)OC)c(OC(=O)OCCCCCCCCCC)c1
InChIInChI=1S/C30H49NO7/c1-4-6-8-10-12-14-16-18-22-36-29(33)31-25-20-21-26(28(32)35-3)27(24-25)38-30(34)37-23-19-17-15-13-11-9-7-5-2/h20-21,24H,4-19,22-23H2,1-3H3,(H,31,33)
InChIKeyUWESWGCAHLFDGF-UHFFFAOYSA-N
XLogP8.82
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.72
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate
CID 139688580
methyl 2-hydroxy-4-(propoxycarbonylamino)benzoate
CID 139715221
methyl 2-(hexoxycarbonylamino)-5-hydroxybenzoate
CID 139715304
5-(dodecoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000995
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
dodecyl N-phenylcarbamate
CID 521818
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
butyl N-(3-chloro-4-methoxyphenyl)carbamate
CID 19174402

Frequently Asked Questions

What is the IUPAC name of methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate?
The IUPAC name of methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate (CID 139740990) is methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate.
What is the SMILES notation for methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate?
The canonical SMILES for methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate is CCCCCCCCCCOC(=O)Nc1ccc(C(=O)OC)c(OC(=O)OCCCCCCCCCC)c1.
What is the InChIKey of methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate?
The InChIKey is UWESWGCAHLFDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO7/c1-4-6-8-10-12-14-16-18-22-36-29(33)31-25-20-21-26(28(32)35-3)27(24-25)38-30(34)37-23-19-17-15-13-11-9-7-5-2/h20-21,24H,4-19,22-23H2,1-3H3,(H,31,33).
What are the key properties of methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate?
methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate has a molecular weight of 535.72 g/mol, XLogP of 8.82, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate is sourced from PubChem (CID 139740990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).