[(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate

C20H22N2O7 — CID 71427555

IUPAC[(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate
SMILESCCCCCOC(=O)Nc1ccc(C(OC(=O)O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N2O7/c1-2-3-4-13-28-19(23)21-16-9-5-14(6-10-16)18(29-20(24)25)15-7-11-17(12-8-15)22(26)27/h5-12,18H,2-4,13H2,1H3,(H,21,23)(H,24,25)
InChIKeyVTNRDNYJZKOEAS-UHFFFAOYSA-N
MW402.40 g/mol
LogP5.12
Rot. Bonds9

About [(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate

[(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate (PubChem CID 71427555) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate.

Molecular Properties

Compound Name[(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate
PubChem CID71427555
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate
SMILESCCCCCOC(=O)Nc1ccc(C(OC(=O)O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N2O7/c1-2-3-4-13-28-19(23)21-16-9-5-14(6-10-16)18(29-20(24)25)15-7-11-17(12-8-15)22(26)27/h5-12,18H,2-4,13H2,1H3,(H,21,23)(H,24,25)
InChIKeyVTNRDNYJZKOEAS-UHFFFAOYSA-N
XLogP5.12
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl N-(4-nitrophenyl)carbamate
CID 522878
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137
2-fluoroethyl N-(4-nitrophenyl)carbamate
CID 86209590
dodecyl N-phenylcarbamate
CID 521818
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-(4-nitrophenyl)hexadecanamide
CID 14087849

Frequently Asked Questions

What is the IUPAC name of [(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate?
The IUPAC name of [(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate (CID 71427555) is [(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate.
What is the SMILES notation for [(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate?
The canonical SMILES for [(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate is CCCCCOC(=O)Nc1ccc(C(OC(=O)O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate?
The InChIKey is VTNRDNYJZKOEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-2-3-4-13-28-19(23)21-16-9-5-14(6-10-16)18(29-20(24)25)15-7-11-17(12-8-15)22(26)27/h5-12,18H,2-4,13H2,1H3,(H,21,23)(H,24,25).
What are the key properties of [(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate?
[(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate has a molecular weight of 402.40 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate is sourced from PubChem (CID 71427555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).