[1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate

C49H62N2O12 — CID 118345094

IUPAC[1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate
SMILESC=CCOCC(COc1ccc2ccc(OCC(COCC=C)OC(=O)NCCCC)c(Cc3c(OCC4CO4)ccc4ccc(OCC5CO5)cc34)c2c1)OC(=O)NCCCC
InChIInChI=1S/C49H62N2O12/c1-5-9-19-50-48(52)62-40(26-54-21-7-3)32-57-37-16-12-35-14-18-47(61-33-41(27-55-22-8-4)63-49(53)51-20-10-6-2)45(43(35)24-37)25-44-42-23-36(56-28-38-29-58-38)15-11-34(42)13-17-46(44)60-31-39-30-59-39/h7-8,11-18,23-24,38-41H,3-6,9-10,19-22,25-33H2,1-2H3,(H,50,52)(H,51,53)
InChIKeyBBLBMRSCCOXBAQ-UHFFFAOYSA-N
MW871.04 g/mol
LogP8.09
Rot. Bonds30

About [1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate

[1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate (PubChem CID 118345094) has the molecular formula C49H62N2O12 and a molecular weight of 871.04 g/mol. Its IUPAC name is [1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate.

Molecular Properties

Compound Name[1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate
PubChem CID118345094
Molecular FormulaC49H62N2O12
Molecular Weight871.04 g/mol
Exact Mass870.43
IUPAC Name[1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate
SMILESC=CCOCC(COc1ccc2ccc(OCC(COCC=C)OC(=O)NCCCC)c(Cc3c(OCC4CO4)ccc4ccc(OCC5CO5)cc34)c2c1)OC(=O)NCCCC
InChIInChI=1S/C49H62N2O12/c1-5-9-19-50-48(52)62-40(26-54-21-7-3)32-57-37-16-12-35-14-18-47(61-33-41(27-55-22-8-4)63-49(53)51-20-10-6-2)45(43(35)24-37)25-44-42-23-36(56-28-38-29-58-38)15-11-34(42)13-17-46(44)60-31-39-30-59-39/h7-8,11-18,23-24,38-41H,3-6,9-10,19-22,25-33H2,1-2H3,(H,50,52)(H,51,53)
InChIKeyBBLBMRSCCOXBAQ-UHFFFAOYSA-N
XLogP8.09
TPSA157.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.04
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[1-(hydroxyamino)pentoxy]naphthalen-2-yl] N-butylcarbamate;[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(oxiran-2-ylmethoxy)naphthalen-2-yl] N-butylcarbamate;3-[1-[[7-butoxy-2-(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropyl-triethoxysilane;3-[1-[(2,7-dibutoxynaphthalen-1-yl)methyl]-7-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropyl-triethoxysilane
CID 158219609
[1-[[2,7-bis(2-hydroxy-3-prop-2-enoxypropoxy)naphthalen-1-yl]methyl]-7-(oxiran-1-ium-2-ylmethoxy)naphthalen-2-yl]-(oxiran-2-ylmethyl)oxidanium
CID 144588977
3-butyl-1-(butylcarbamoyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]urea
CID 118013689
2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane
CID 158769223
2-[2-[1-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-(cyclopropylmethoxy)naphthalen-2-yl]ethyl]oxirane
CID 155263659
CID 59804570
CID 59804570
[1-(5-ethoxynaphthalen-2-yl)oxy-3-[4-[9-[4-[3-[6-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxy-2-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] prop-2-enoate
CID 88562548
sodium;3-bromoprop-1-ene;hydride;1-[7-[2-hydroxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropoxy]naphthalen-2-yl]oxy-3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxypropan-2-ol;2-[[6-[3-[7-[3-[5-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-2-prop-2-enoxypropoxy]naphthalen-1-yl]oxymethyl]oxirane
CID 158081987
2-[[2-dodecyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 141160352
2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 150990294
2-[[7-[(1E)-1-[2-methyl-5-(oxiran-2-ylmethoxy)phenyl]buta-1,3-dien-2-yl]oxy-1-[7-(oxiran-2-ylmethoxy)naphthalen-2-yl]naphthalen-2-yl]oxymethyl]oxirane
CID 135243627
[3-(oxiran-2-ylmethoxy)thiophen-2-yl] N-propylcarbamate
CID 88757546

Frequently Asked Questions

What is the IUPAC name of [1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate?
The IUPAC name of [1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate (CID 118345094) is [1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate.
What is the SMILES notation for [1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate?
The canonical SMILES for [1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate is C=CCOCC(COc1ccc2ccc(OCC(COCC=C)OC(=O)NCCCC)c(Cc3c(OCC4CO4)ccc4ccc(OCC5CO5)cc34)c2c1)OC(=O)NCCCC.
What is the InChIKey of [1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate?
The InChIKey is BBLBMRSCCOXBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N2O12/c1-5-9-19-50-48(52)62-40(26-54-21-7-3)32-57-37-16-12-35-14-18-47(61-33-41(27-55-22-8-4)63-49(53)51-20-10-6-2)45(43(35)24-37)25-44-42-23-36(56-28-38-29-58-38)15-11-34(42)13-17-46(44)60-31-39-30-59-39/h7-8,11-18,23-24,38-41H,3-6,9-10,19-22,25-33H2,1-2H3,(H,50,52)(H,51,53).
What are the key properties of [1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate?
[1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate has a molecular weight of 871.04 g/mol, XLogP of 8.09, 30 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-[[2,7-bis(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]-7-[2-(butylcarbamoyloxy)-3-prop-2-enoxypropoxy]naphthalen-2-yl]oxy-3-prop-2-enoxypropan-2-yl] N-butylcarbamate is sourced from PubChem (CID 118345094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).