6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate

C48H57NO8S — CID 69362602

IUPAC6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCCOC(=O)c1ccc2cc(-c3ccc(-c4ccc(N(CCCCCCOC(=O)C=C)CCCCCCOC(=O)C=C)cc4)s3)ccc2c1
InChIInChI=1S/C48H57NO8S/c1-4-45(50)54-31-15-9-7-13-29-49(30-14-8-10-16-32-55-46(51)5-2)42-25-23-37(24-26-42)43-27-28-44(58-43)40-21-19-39-36-41(22-20-38(39)35-40)48(53)57-34-18-12-11-17-33-56-47(52)6-3/h4-6,19-28,35-36H,1-3,7-18,29-34H2
InChIKeyXJEWRTGVEKPLJO-UHFFFAOYSA-N
MW808.05 g/mol
LogP11.07
Rot. Bonds28

About 6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate

6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate (PubChem CID 69362602) has the molecular formula C48H57NO8S and a molecular weight of 808.05 g/mol. Its IUPAC name is 6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate
PubChem CID69362602
Molecular FormulaC48H57NO8S
Molecular Weight808.05 g/mol
Exact Mass807.38
IUPAC Name6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCCOC(=O)c1ccc2cc(-c3ccc(-c4ccc(N(CCCCCCOC(=O)C=C)CCCCCCOC(=O)C=C)cc4)s3)ccc2c1
InChIInChI=1S/C48H57NO8S/c1-4-45(50)54-31-15-9-7-13-29-49(30-14-8-10-16-32-55-46(51)5-2)42-25-23-37(24-26-42)43-27-28-44(58-43)40-21-19-39-36-41(22-20-38(39)35-40)48(53)57-34-18-12-11-17-33-56-47(52)6-3/h4-6,19-28,35-36H,1-3,7-18,29-34H2
InChIKeyXJEWRTGVEKPLJO-UHFFFAOYSA-N
XLogP11.07
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.05
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

4-prop-2-enoyloxybutyl 4-[4-[6-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]phenyl]benzoate
CID 139967401
6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid
CID 91166249
4-prop-2-enoyloxybutyl 4-[5-(4-prop-2-enoyloxybutoxy)-1-benzothiophen-2-yl]benzoate
CID 139967387
octyl 4-[4-[5-[4-[methyl(octyl)amino]phenyl]thiophen-2-yl]phenyl]benzoate
CID 58935184
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147
[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
CID 118244601
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate?
The IUPAC name of 6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate (CID 69362602) is 6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate.
What is the SMILES notation for 6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate?
The canonical SMILES for 6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate is C=CC(=O)OCCCCCCOC(=O)c1ccc2cc(-c3ccc(-c4ccc(N(CCCCCCOC(=O)C=C)CCCCCCOC(=O)C=C)cc4)s3)ccc2c1.
What is the InChIKey of 6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate?
The InChIKey is XJEWRTGVEKPLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57NO8S/c1-4-45(50)54-31-15-9-7-13-29-49(30-14-8-10-16-32-55-46(51)5-2)42-25-23-37(24-26-42)43-27-28-44(58-43)40-21-19-39-36-41(22-20-38(39)35-40)48(53)57-34-18-12-11-17-33-56-47(52)6-3/h4-6,19-28,35-36H,1-3,7-18,29-34H2.
What are the key properties of 6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate?
6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate has a molecular weight of 808.05 g/mol, XLogP of 11.07, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoyloxyhexyl 6-[5-[4-[bis(6-prop-2-enoyloxyhexyl)amino]phenyl]thiophen-2-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 69362602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).