ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate

C19H29NO5 — CID 10450597

IUPACethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCC(O)CNC(C)(C)C)c(OC)c1
InChIInChI=1S/C19H29NO5/c1-6-24-18(22)10-8-14-7-9-16(17(11-14)23-5)25-13-15(21)12-20-19(2,3)4/h7-11,15,20-21H,6,12-13H2,1-5H3/b10-8+
InChIKeyBFSRQGYQQYHQBX-CSKARUKUSA-N
MW351.44 g/mol
LogP2.40
Rot. Bonds9

About ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate

ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 10450597) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID10450597
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nameethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCC(O)CNC(C)(C)C)c(OC)c1
InChIInChI=1S/C19H29NO5/c1-6-24-18(22)10-8-14-7-9-16(17(11-14)23-5)25-13-15(21)12-20-19(2,3)4/h7-11,15,20-21H,6,12-13H2,1-5H3/b10-8+
InChIKeyBFSRQGYQQYHQBX-CSKARUKUSA-N
XLogP2.40
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate (CID 10450597) is ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCC(O)CNC(C)(C)C)c(OC)c1.
What is the InChIKey of ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is BFSRQGYQQYHQBX-CSKARUKUSA-N. The full InChI is InChI=1S/C19H29NO5/c1-6-24-18(22)10-8-14-7-9-16(17(11-14)23-5)25-13-15(21)12-20-19(2,3)4/h7-11,15,20-21H,6,12-13H2,1-5H3/b10-8+.
What are the key properties of ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate?
ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 351.44 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 10450597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).