bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol

C30H40N2O8 — CID 160807108

IUPACbis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol
SMILESCCOC(=O)Nc1ccc(OCC)cc1.CCOC(=O)Nc1ccc(OCC)cc1.OCCC#CC#CCCO
InChIInChI=1S/2C11H15NO3.C8H10O2/c2*1-3-14-10-7-5-9(6-8-10)12-11(13)15-4-2;9-7-5-3-1-2-4-6-8-10/h2*5-8H,3-4H2,1-2H3,(H,12,13);9-10H,5-8H2
InChIKeySDVJDVMFADKVIQ-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.07
Rot. Bonds10

About bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol

bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol (PubChem CID 160807108) has the molecular formula C30H40N2O8 and a molecular weight of 556.66 g/mol. Its IUPAC name is bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol.

Molecular Properties

Compound Namebis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol
PubChem CID160807108
Molecular FormulaC30H40N2O8
Molecular Weight556.66 g/mol
Exact Mass556.28
IUPAC Namebis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol
SMILESCCOC(=O)Nc1ccc(OCC)cc1.CCOC(=O)Nc1ccc(OCC)cc1.OCCC#CC#CCCO
InChIInChI=1S/2C11H15NO3.C8H10O2/c2*1-3-14-10-7-5-9(6-8-10)12-11(13)15-4-2;9-7-5-3-1-2-4-6-8-10/h2*5-8H,3-4H2,1-2H3,(H,12,13);9-10H,5-8H2
InChIKeySDVJDVMFADKVIQ-UHFFFAOYSA-N
XLogP5.07
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-(methoxymethoxy)phenyl]carbamate
CID 19896200
ethyl N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamate
CID 17147479
ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate
CID 55201745
ethyl N-[4-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 60705257
(4-ethoxyphenyl)carbamoyl hydrogen carbonate
CID 23180192
ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
methyl 1-[[4-(ethoxycarbonylamino)phenoxy]methyl]cyclopropane-1-carboxylate
CID 122155305
2-hydroxyethyl N-(4-propoxyphenyl)carbamate
CID 79348792
(2S)-2-amino-3-[(4-ethoxyphenyl)carbamoyloxy]propanoic acid
CID 121008998
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
ethyl N-(4-propan-2-yloxyphenyl)carbamate
CID 731078

Frequently Asked Questions

What is the IUPAC name of bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol?
The IUPAC name of bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol (CID 160807108) is bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol.
What is the SMILES notation for bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol?
The canonical SMILES for bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol is CCOC(=O)Nc1ccc(OCC)cc1.CCOC(=O)Nc1ccc(OCC)cc1.OCCC#CC#CCCO.
What is the InChIKey of bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol?
The InChIKey is SDVJDVMFADKVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H15NO3.C8H10O2/c2*1-3-14-10-7-5-9(6-8-10)12-11(13)15-4-2;9-7-5-3-1-2-4-6-8-10/h2*5-8H,3-4H2,1-2H3,(H,12,13);9-10H,5-8H2.
What are the key properties of bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol?
bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol has a molecular weight of 556.66 g/mol, XLogP of 5.07, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl N-(4-ethoxyphenyl)carbamate);octa-3,5-diyne-1,8-diol is sourced from PubChem (CID 160807108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).