[(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

C26H36ClNO4 — CID 126728771

IUPAC[(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
SMILESC/C=c1/cc2ccccc2c(COC(=O)NCCOCCOCCCCCCCl)/c1=C/C
InChIInChI=1S/C26H36ClNO4/c1-3-21-19-22-11-7-8-12-24(22)25(23(21)4-2)20-32-26(29)28-14-16-31-18-17-30-15-10-6-5-9-13-27/h3-4,7-8,11-12,19H,5-6,9-10,13-18,20H2,1-2H3,(H,28,29)/b21-3-,23-4+
InChIKeyGHAOJSQZKDKTNZ-VBGMDPIMSA-N
MW462.03 g/mol
LogP4.50
Rot. Bonds14

About [(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

[(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (PubChem CID 126728771) has the molecular formula C26H36ClNO4 and a molecular weight of 462.03 g/mol. Its IUPAC name is [(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
PubChem CID126728771
Molecular FormulaC26H36ClNO4
Molecular Weight462.03 g/mol
Exact Mass461.23
IUPAC Name[(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
SMILESC/C=c1/cc2ccccc2c(COC(=O)NCCOCCOCCCCCCCl)/c1=C/C
InChIInChI=1S/C26H36ClNO4/c1-3-21-19-22-11-7-8-12-24(22)25(23(21)4-2)20-32-26(29)28-14-16-31-18-17-30-15-10-6-5-9-13-27/h3-4,7-8,11-12,19H,5-6,9-10,13-18,20H2,1-2H3,(H,28,29)/b21-3-,23-4+
InChIKeyGHAOJSQZKDKTNZ-VBGMDPIMSA-N
XLogP4.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.03
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorobutoxymethyl)phenyl]methyl N-octadecylcarbamate
CID 139843187
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707
2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 172504544
tert-butyl N-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170540588
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 171721139
3-[2-[3-[2-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 59987248
triethyl 8-(anthracen-9-ylmethoxycarbonylamino)octane-1,1,1-tricarboxylate
CID 59987232
butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate
CID 146552245
(2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide
CID 129057530
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid;3-[2-[3-[2-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 158253316
anthracen-9-ylmethyl 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate
CID 101168838

Frequently Asked Questions

What is the IUPAC name of [(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The IUPAC name of [(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (CID 126728771) is [(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for [(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for [(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is C/C=c1/cc2ccccc2c(COC(=O)NCCOCCOCCCCCCCl)/c1=C/C.
What is the InChIKey of [(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The InChIKey is GHAOJSQZKDKTNZ-VBGMDPIMSA-N. The full InChI is InChI=1S/C26H36ClNO4/c1-3-21-19-22-11-7-8-12-24(22)25(23(21)4-2)20-32-26(29)28-14-16-31-18-17-30-15-10-6-5-9-13-27/h3-4,7-8,11-12,19H,5-6,9-10,13-18,20H2,1-2H3,(H,28,29)/b21-3-,23-4+.
What are the key properties of [(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
[(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate has a molecular weight of 462.03 g/mol, XLogP of 4.50, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3Z)-2,3-di(ethylidene)naphthalen-1-yl]methyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 126728771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).