[4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate

C25H31NO7 — CID 91711195

IUPAC[4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate
SMILESCCCCCOC(=O)Oc1ccc(N(C)C(=O)c2ccc(OC(=O)OCCCC)cc2)cc1
InChIInChI=1S/C25H31NO7/c1-4-6-8-18-31-25(29)33-22-15-11-20(12-16-22)26(3)23(27)19-9-13-21(14-10-19)32-24(28)30-17-7-5-2/h9-16H,4-8,17-18H2,1-3H3
InChIKeyUBEWJYXRHQLLGA-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.98
Rot. Bonds11

About [4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate

[4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate (PubChem CID 91711195) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is [4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate.

Molecular Properties

Compound Name[4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate
PubChem CID91711195
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name[4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate
SMILESCCCCCOC(=O)Oc1ccc(N(C)C(=O)c2ccc(OC(=O)OCCCC)cc2)cc1
InChIInChI=1S/C25H31NO7/c1-4-6-8-18-31-25(29)33-22-15-11-20(12-16-22)26(3)23(27)19-9-13-21(14-10-19)32-24(28)30-17-7-5-2/h9-16H,4-8,17-18H2,1-3H3
InChIKeyUBEWJYXRHQLLGA-UHFFFAOYSA-N
XLogP5.98
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-dodecoxycarbonyloxybenzoic acid
CID 54565697
4-nonoxycarbonyloxybenzoic acid;hydrochloride
CID 67933333
(4-aminophenyl) decyl carbonate
CID 139745082
(4-decylphenyl) heptyl carbonate
CID 118690290
[4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate
CID 91711197
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
butyl (4-decylphenyl) carbonate
CID 118690266
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
dodecyl 2-[(4-methoxybenzoyl)-methylamino]acetate
CID 91715321
4-(N-butylanilino)butyl phenyl carbonate
CID 21419980

Frequently Asked Questions

What is the IUPAC name of [4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate?
The IUPAC name of [4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate (CID 91711195) is [4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate.
What is the SMILES notation for [4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate?
The canonical SMILES for [4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate is CCCCCOC(=O)Oc1ccc(N(C)C(=O)c2ccc(OC(=O)OCCCC)cc2)cc1.
What is the InChIKey of [4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate?
The InChIKey is UBEWJYXRHQLLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7/c1-4-6-8-18-31-25(29)33-22-15-11-20(12-16-22)26(3)23(27)19-9-13-21(14-10-19)32-24(28)30-17-7-5-2/h9-16H,4-8,17-18H2,1-3H3.
What are the key properties of [4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate?
[4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate has a molecular weight of 457.52 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-butoxycarbonyloxybenzoyl)-methylamino]phenyl] pentyl carbonate is sourced from PubChem (CID 91711195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).