sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate

C23H31N2NaO6 — CID 23714078

IUPACsodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate
SMILESC=CC(=O)NCCCCOc1ccc(CC(OCCCCNC(=O)C=C)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C23H32N2O6.Na/c1-3-21(26)24-13-5-7-15-30-19-11-9-18(10-12-19)17-20(23(28)29)31-16-8-6-14-25-22(27)4-2;/h3-4,9-12,20H,1-2,5-8,13-17H2,(H,24,26)(H,25,27)(H,28,29);/q;+1/p-1
InChIKeyDVODKUFMJGYSPP-UHFFFAOYSA-M
MW454.50 g/mol
LogP-2.09
Rot. Bonds17

About sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate

sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate (PubChem CID 23714078) has the molecular formula C23H31N2NaO6 and a molecular weight of 454.50 g/mol. Its IUPAC name is sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate
PubChem CID23714078
Molecular FormulaC23H31N2NaO6
Molecular Weight454.50 g/mol
Exact Mass454.21
IUPAC Namesodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate
SMILESC=CC(=O)NCCCCOc1ccc(CC(OCCCCNC(=O)C=C)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C23H32N2O6.Na/c1-3-21(26)24-13-5-7-15-30-19-11-9-18(10-12-19)17-20(23(28)29)31-16-8-6-14-25-22(27)4-2;/h3-4,9-12,20H,1-2,5-8,13-17H2,(H,24,26)(H,25,27)(H,28,29);/q;+1/p-1
InChIKeyDVODKUFMJGYSPP-UHFFFAOYSA-M
XLogP-2.09
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 5-2.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

sodium 4-[[4-[4-(prop-2-enoylamino)butoxy]phenyl]diazenyl]benzenesulfonate
CID 23714074
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
N-[2-(4-nonylphenoxy)ethyl]prop-2-enamide
CID 134245011
(3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate
CID 170085611
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 22557570
4-propan-2-yloxy-N-[4-(prop-2-enoylamino)butyl]butanamide
CID 88906866
sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
CID 23671232
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid
CID 22231555
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate?
The IUPAC name of sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate (CID 23714078) is sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate.
What is the SMILES notation for sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate?
The canonical SMILES for sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate is C=CC(=O)NCCCCOc1ccc(CC(OCCCCNC(=O)C=C)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate?
The InChIKey is DVODKUFMJGYSPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32N2O6.Na/c1-3-21(26)24-13-5-7-15-30-19-11-9-18(10-12-19)17-20(23(28)29)31-16-8-6-14-25-22(27)4-2;/h3-4,9-12,20H,1-2,5-8,13-17H2,(H,24,26)(H,25,27)(H,28,29);/q;+1/p-1.
What are the key properties of sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate?
sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate has a molecular weight of 454.50 g/mol, XLogP of -2.09, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(prop-2-enoylamino)butoxy]-3-[4-[4-(prop-2-enoylamino)butoxy]phenyl]propanoate is sourced from PubChem (CID 23714078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).