6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate

C36H44F4N2O6 — CID 18801574

IUPAC6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate
SMILESCC(C)CCCCCOC(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)OCCCCCC(C)C)cc3)c(F)c2F)cc1
InChIInChI=1S/C36H44F4N2O6/c1-23(2)11-7-5-9-21-45-35(43)41-25-13-17-27(18-14-25)47-33-29(37)31(39)34(32(40)30(33)38)48-28-19-15-26(16-20-28)42-36(44)46-22-10-6-8-12-24(3)4/h13-20,23-24H,5-12,21-22H2,1-4H3,(H,41,43)(H,42,44)
InChIKeyZGXDYJHCOZIGIB-UHFFFAOYSA-N
MW676.75 g/mol
LogP11.36
Rot. Bonds18

About 6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate

6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate (PubChem CID 18801574) has the molecular formula C36H44F4N2O6 and a molecular weight of 676.75 g/mol. Its IUPAC name is 6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate.

Molecular Properties

Compound Name6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate
PubChem CID18801574
Molecular FormulaC36H44F4N2O6
Molecular Weight676.75 g/mol
Exact Mass676.31
IUPAC Name6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate
SMILESCC(C)CCCCCOC(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)OCCCCCC(C)C)cc3)c(F)c2F)cc1
InChIInChI=1S/C36H44F4N2O6/c1-23(2)11-7-5-9-21-45-35(43)41-25-13-17-27(18-14-25)47-33-29(37)31(39)34(32(40)30(33)38)48-28-19-15-26(16-20-28)42-36(44)46-22-10-6-8-12-24(3)4/h13-20,23-24H,5-12,21-22H2,1-4H3,(H,41,43)(H,42,44)
InChIKeyZGXDYJHCOZIGIB-UHFFFAOYSA-N
XLogP11.36
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.75
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride
CID 24836337
3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea
CID 18801582
3-methylbutyl N-phenylcarbamate
CID 69480810
methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
CID 134368618
8-methylnonyl N-aminocarbamate
CID 151869472
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
5-methylhexyl N-[4-fluoro-2-(trifluoromethyl)phenyl]carbamate
CID 134251417
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate?
The IUPAC name of 6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate (CID 18801574) is 6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate.
What is the SMILES notation for 6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate?
The canonical SMILES for 6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate is CC(C)CCCCCOC(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)OCCCCCC(C)C)cc3)c(F)c2F)cc1.
What is the InChIKey of 6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate?
The InChIKey is ZGXDYJHCOZIGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F4N2O6/c1-23(2)11-7-5-9-21-45-35(43)41-25-13-17-27(18-14-25)47-33-29(37)31(39)34(32(40)30(33)38)48-28-19-15-26(16-20-28)42-36(44)46-22-10-6-8-12-24(3)4/h13-20,23-24H,5-12,21-22H2,1-4H3,(H,41,43)(H,42,44).
What are the key properties of 6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate?
6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate has a molecular weight of 676.75 g/mol, XLogP of 11.36, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate is sourced from PubChem (CID 18801574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).