6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate

C46H48N2O16 — CID 160664260

IUPAC6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate
SMILESC=CC(=O)OCCOC(=O)Cc1cccc2c(NC(=O)OCCOC(=O)CCCCC(=O)OCCOC(=O)Cc3cccc4c(NC(=O)OCCOC(=O)C=C)cccc34)cccc12
InChIInChI=1S/C46H48N2O16/c1-3-39(49)57-21-23-61-43(53)29-31-11-7-16-36-33(31)13-10-18-38(36)48-46(56)64-28-26-60-42(52)20-6-5-19-41(51)59-22-24-62-44(54)30-32-12-8-15-35-34(32)14-9-17-37(35)47-45(55)63-27-25-58-40(50)4-2/h3-4,7-18H,1-2,5-6,19-30H2,(H,47,55)(H,48,56)
InChIKeyUKIQMTWVVGSTEM-UHFFFAOYSA-N
MW884.89 g/mol
LogP6.07
Rot. Bonds25

About 6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate

6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate (PubChem CID 160664260) has the molecular formula C46H48N2O16 and a molecular weight of 884.89 g/mol. Its IUPAC name is 6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate.

Molecular Properties

Compound Name6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate
PubChem CID160664260
Molecular FormulaC46H48N2O16
Molecular Weight884.89 g/mol
Exact Mass884.30
IUPAC Name6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate
SMILESC=CC(=O)OCCOC(=O)Cc1cccc2c(NC(=O)OCCOC(=O)CCCCC(=O)OCCOC(=O)Cc3cccc4c(NC(=O)OCCOC(=O)C=C)cccc34)cccc12
InChIInChI=1S/C46H48N2O16/c1-3-39(49)57-21-23-61-43(53)29-31-11-7-16-36-33(31)13-10-18-38(36)48-46(56)64-28-26-60-42(52)20-6-5-19-41(51)59-22-24-62-44(54)30-32-12-8-15-35-34(32)14-9-17-37(35)47-45(55)63-27-25-58-40(50)4-2/h3-4,7-18H,1-2,5-6,19-30H2,(H,47,55)(H,48,56)
InChIKeyUKIQMTWVVGSTEM-UHFFFAOYSA-N
XLogP6.07
TPSA234.46 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.89
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate with MolForge

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Related Compounds

2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate
CID 159481208
4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]butyl prop-2-enoate
CID 18668271
2-prop-2-enoyloxyethyl 4-phenylbutanoate
CID 66685598
2-[2-[2-methyl-3-(2-oxohexyl)phenyl]acetyl]oxyethyl prop-2-enoate
CID 161013627
4-methoxybutyl N-[5-(4-methoxybutoxycarbonylamino)naphthalen-1-yl]carbamate
CID 86204036
phthalic acid;2-prop-2-enoyloxyethyl octadecanoate
CID 159282243
2-hydroxyethyl N-(5-hydroxynaphthalen-1-yl)carbamate
CID 79346430
2-[(5-amino-2-methylphenyl)carbamoyloxy]ethyl prop-2-enoate
CID 177169834
3-(2-naphthalen-1-ylacetyl)oxypropyl 2-naphthalen-1-ylacetate
CID 7503589
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
2-[[5-(hydroxyamino)-2-methylphenyl]carbamoyloxy]ethyl prop-2-enoate
CID 177169829
6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate?
The IUPAC name of 6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate (CID 160664260) is 6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate.
What is the SMILES notation for 6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate?
The canonical SMILES for 6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate is C=CC(=O)OCCOC(=O)Cc1cccc2c(NC(=O)OCCOC(=O)CCCCC(=O)OCCOC(=O)Cc3cccc4c(NC(=O)OCCOC(=O)C=C)cccc34)cccc12.
What is the InChIKey of 6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate?
The InChIKey is UKIQMTWVVGSTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O16/c1-3-39(49)57-21-23-61-43(53)29-31-11-7-16-36-33(31)13-10-18-38(36)48-46(56)64-28-26-60-42(52)20-6-5-19-41(51)59-22-24-62-44(54)30-32-12-8-15-35-34(32)14-9-17-37(35)47-45(55)63-27-25-58-40(50)4-2/h3-4,7-18H,1-2,5-6,19-30H2,(H,47,55)(H,48,56).
What are the key properties of 6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate?
6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate has a molecular weight of 884.89 g/mol, XLogP of 6.07, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-[[5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]naphthalen-1-yl]carbamoyloxy]ethyl] 1-O-[2-[2-[5-(2-prop-2-enoyloxyethoxycarbonylamino)naphthalen-1-yl]acetyl]oxyethyl] hexanedioate is sourced from PubChem (CID 160664260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).