methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate

C45H81NO10 — CID 177487724

IUPACmethyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCCCCCCCCCCOCCOCCOCCN(CCOCCOCCOCCCCCCCCCC)CCOc1ccc(/C=C/C(=O)OC)cc1OC
InChIInChI=1S/C45H81NO10/c1-5-7-9-11-13-15-17-19-28-50-33-37-54-39-35-52-30-25-46(27-32-56-43-23-21-42(41-44(43)48-3)22-24-45(47)49-4)26-31-53-36-40-55-38-34-51-29-20-18-16-14-12-10-8-6-2/h21-24,41H,5-20,25-40H2,1-4H3/b24-22+
InChIKeyCRMMPDHOJLIWMZ-ZNTNEXAZSA-N
MW796.14 g/mol
LogP8.94
Rot. Bonds43

About methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate

methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 177487724) has the molecular formula C45H81NO10 and a molecular weight of 796.14 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID177487724
Molecular FormulaC45H81NO10
Molecular Weight796.14 g/mol
Exact Mass795.59
IUPAC Namemethyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCCCCCCCCCCOCCOCCOCCN(CCOCCOCCOCCCCCCCCCC)CCOc1ccc(/C=C/C(=O)OC)cc1OC
InChIInChI=1S/C45H81NO10/c1-5-7-9-11-13-15-17-19-28-50-33-37-54-39-35-52-30-25-46(27-32-56-43-23-21-42(41-44(43)48-3)22-24-45(47)49-4)26-31-53-36-40-55-38-34-51-29-20-18-16-14-12-10-8-6-2/h21-24,41H,5-20,25-40H2,1-4H3/b24-22+
InChIKeyCRMMPDHOJLIWMZ-ZNTNEXAZSA-N
XLogP8.94
TPSA103.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.14
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate
CID 69041083
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534546

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate (CID 177487724) is methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate is CCCCCCCCCCOCCOCCOCCN(CCOCCOCCOCCCCCCCCCC)CCOc1ccc(/C=C/C(=O)OC)cc1OC.
What is the InChIKey of methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is CRMMPDHOJLIWMZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C45H81NO10/c1-5-7-9-11-13-15-17-19-28-50-33-37-54-39-35-52-30-25-46(27-32-56-43-23-21-42(41-44(43)48-3)22-24-45(47)49-4)26-31-53-36-40-55-38-34-51-29-20-18-16-14-12-10-8-6-2/h21-24,41H,5-20,25-40H2,1-4H3/b24-22+.
What are the key properties of methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate?
methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 796.14 g/mol, XLogP of 8.94, 43 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 177487724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).