butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate

C27H30FNO6 — CID 70954672

IUPACbutyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate
SMILESC/C=C1/OC(=O)c2ccc(Oc3ccc(CN(CCC4CC4)C(=O)OCCCC)cc3F)cc2O1
InChIInChI=1S/C27H30FNO6/c1-3-5-14-32-27(31)29(13-12-18-6-7-18)17-19-8-11-23(22(28)15-19)33-20-9-10-21-24(16-20)34-25(4-2)35-26(21)30/h4,8-11,15-16,18H,3,5-7,12-14,17H2,1-2H3/b25-4+
InChIKeyOXEWZOAWUGOMHV-PFKHKWDZSA-N
MW483.54 g/mol
LogP6.57
Rot. Bonds10

About butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate

butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate (PubChem CID 70954672) has the molecular formula C27H30FNO6 and a molecular weight of 483.54 g/mol. Its IUPAC name is butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Namebutyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate
PubChem CID70954672
Molecular FormulaC27H30FNO6
Molecular Weight483.54 g/mol
Exact Mass483.21
IUPAC Namebutyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate
SMILESC/C=C1/OC(=O)c2ccc(Oc3ccc(CN(CCC4CC4)C(=O)OCCCC)cc3F)cc2O1
InChIInChI=1S/C27H30FNO6/c1-3-5-14-32-27(31)29(13-12-18-6-7-18)17-19-8-11-23(22(28)15-19)33-20-9-10-21-24(16-20)34-25(4-2)35-26(21)30/h4,8-11,15-16,18H,3,5-7,12-14,17H2,1-2H3/b25-4+
InChIKeyOXEWZOAWUGOMHV-PFKHKWDZSA-N
XLogP6.57
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]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

butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate
CID 70954809
4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
CID 107089012
3-ethyl-7-(2-fluoro-4-propylphenoxy)-3,4-dihydrochromen-2-one;methoxyethane
CID 158858301
3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155524478
4-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexan-1-amine
CID 65020505
3-fluoro-4-(4-hexylphenoxy)benzamide
CID 142415242
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol
CID 102224577
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
1-[4-(4-butylphenoxy)-3-fluorophenyl]-2-hydroxyethanone
CID 158011620
2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19008189
N-[3-[4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl]-N-methylprop-2-enamide
CID 134245530

Frequently Asked Questions

What is the IUPAC name of butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate?
The IUPAC name of butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate (CID 70954672) is butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate.
What is the SMILES notation for butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate?
The canonical SMILES for butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate is C/C=C1/OC(=O)c2ccc(Oc3ccc(CN(CCC4CC4)C(=O)OCCCC)cc3F)cc2O1.
What is the InChIKey of butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate?
The InChIKey is OXEWZOAWUGOMHV-PFKHKWDZSA-N. The full InChI is InChI=1S/C27H30FNO6/c1-3-5-14-32-27(31)29(13-12-18-6-7-18)17-19-8-11-23(22(28)15-19)33-20-9-10-21-24(16-20)34-25(4-2)35-26(21)30/h4,8-11,15-16,18H,3,5-7,12-14,17H2,1-2H3/b25-4+.
What are the key properties of butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate?
butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate has a molecular weight of 483.54 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 70954672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).