ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate

C40H65NO3 — CID 57214149

IUPACethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate
SMILESCCCCCc1cccc(Oc2c(CCCCC)c(CCCCC)c(NC(=O)OCC)c(CCCCC)c2CCCCC)c1
InChIInChI=1S/C40H65NO3/c1-7-13-18-24-32-25-23-26-33(31-32)44-39-36(29-21-16-10-4)34(27-19-14-8-2)38(41-40(42)43-12-6)35(28-20-15-9-3)37(39)30-22-17-11-5/h23,25-26,31H,7-22,24,27-30H2,1-6H3,(H,41,42)
InChIKeyOMQKWVXECWWURU-UHFFFAOYSA-N
MW607.96 g/mol
LogP12.71
Rot. Bonds24

About ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate

ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate (PubChem CID 57214149) has the molecular formula C40H65NO3 and a molecular weight of 607.96 g/mol. Its IUPAC name is ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate
PubChem CID57214149
Molecular FormulaC40H65NO3
Molecular Weight607.96 g/mol
Exact Mass607.50
IUPAC Nameethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate
SMILESCCCCCc1cccc(Oc2c(CCCCC)c(CCCCC)c(NC(=O)OCC)c(CCCCC)c2CCCCC)c1
InChIInChI=1S/C40H65NO3/c1-7-13-18-24-32-25-23-26-33(31-32)44-39-36(29-21-16-10-4)34(27-19-14-8-2)38(41-40(42)43-12-6)35(28-20-15-9-3)37(39)30-22-17-11-5/h23,25-26,31H,7-22,24,27-30H2,1-6H3,(H,41,42)
InChIKeyOMQKWVXECWWURU-UHFFFAOYSA-N
XLogP12.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.96
LogP ≤ 512.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)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

[3-pentyl-4-(3-pentylphenoxy)phenyl]carbamic acid
CID 23451789
3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid
CID 101293849
4-(3-pentadecylphenoxy)butanamide
CID 22354511
1-pentyl-3-(4-propylphenoxy)benzene
CID 58062247
(3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate
CID 154207610
1-methoxy-3-nonadecylbenzene
CID 154507578
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
1-hexyl-3-propan-2-yloxybenzene
CID 159994008
(3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
CID 101298579
[3-(ethoxycarbonylamino)phenyl] N-butyl-N-ethylcarbamate
CID 57037994
5-butyl-2-(ethoxycarbonylamino)benzoic acid
CID 19845690
3-octylbenzoate
CID 140615261

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate?
The IUPAC name of ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate (CID 57214149) is ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate.
What is the SMILES notation for ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate?
The canonical SMILES for ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate is CCCCCc1cccc(Oc2c(CCCCC)c(CCCCC)c(NC(=O)OCC)c(CCCCC)c2CCCCC)c1.
What is the InChIKey of ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate?
The InChIKey is OMQKWVXECWWURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65NO3/c1-7-13-18-24-32-25-23-26-33(31-32)44-39-36(29-21-16-10-4)34(27-19-14-8-2)38(41-40(42)43-12-6)35(28-20-15-9-3)37(39)30-22-17-11-5/h23,25-26,31H,7-22,24,27-30H2,1-6H3,(H,41,42).
What are the key properties of ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate?
ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate has a molecular weight of 607.96 g/mol, XLogP of 12.71, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate is sourced from PubChem (CID 57214149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).