2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate

C27H37NO7Si — CID 101027056

IUPAC2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1)(OCC)OCC
InChIInChI=1S/C27H37NO7Si/c1-4-33-36(34-5-2,35-6-3)22-10-19-28-27(30)32-21-20-31-25-16-13-23(14-17-25)15-18-26(29)24-11-8-7-9-12-24/h7-9,11-18H,4-6,10,19-22H2,1-3H3,(H,28,30)/b18-15+
InChIKeyYTMVUYLWDAWVJC-OBGWFSINSA-N
MW515.68 g/mol
LogP5.13
Rot. Bonds17

About 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate

2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate (PubChem CID 101027056) has the molecular formula C27H37NO7Si and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate
PubChem CID101027056
Molecular FormulaC27H37NO7Si
Molecular Weight515.68 g/mol
Exact Mass515.23
IUPAC Name2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)OCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1)(OCC)OCC
InChIInChI=1S/C27H37NO7Si/c1-4-33-36(34-5-2,35-6-3)22-10-19-28-27(30)32-21-20-31-25-16-13-23(14-17-25)15-18-26(29)24-11-8-7-9-12-24/h7-9,11-18H,4-6,10,19-22H2,1-3H3,(H,28,30)/b18-15+
InChIKeyYTMVUYLWDAWVJC-OBGWFSINSA-N
XLogP5.13
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(6-octoxynaphthalen-2-yl)prop-2-enoate
CID 70022186
5-(3-triethoxysilylpropylcarbamoyloxy)pentyl (E)-3-(6-heptoxynaphthalen-2-yl)prop-2-enoate
CID 70023865
4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174373801
(3-triethoxysilylpropylamino) (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 102012373
(E)-3-[4-[3-(3-triethoxysilylpropylcarbamoyloxy)propoxy]naphthalen-1-yl]prop-2-enoic acid
CID 70128744
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54339385
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
ethyl 3-[2-oxo-2-[2-(3-triethoxysilylpropylcarbamoyloxy)ethoxy]ethyl]benzoate
CID 58122245
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate (CID 101027056) is 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate is CCO[Si](CCCNC(=O)OCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1)(OCC)OCC.
What is the InChIKey of 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is YTMVUYLWDAWVJC-OBGWFSINSA-N. The full InChI is InChI=1S/C27H37NO7Si/c1-4-33-36(34-5-2,35-6-3)22-10-19-28-27(30)32-21-20-31-25-16-13-23(14-17-25)15-18-26(29)24-11-8-7-9-12-24/h7-9,11-18H,4-6,10,19-22H2,1-3H3,(H,28,30)/b18-15+.
What are the key properties of 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate?
2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 515.68 g/mol, XLogP of 5.13, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 101027056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).