(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid

C18H27NO4 — CID 39102258

IUPAC(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCCCN(CCC)CCOc1c(/C=C/C(=O)O)cccc1OC
InChIInChI=1S/C18H27NO4/c1-4-11-19(12-5-2)13-14-23-18-15(9-10-17(20)21)7-6-8-16(18)22-3/h6-10H,4-5,11-14H2,1-3H3,(H,20,21)/b10-9+
InChIKeyALYCHACTQLRHOD-MDZDMXLPSA-N
MW321.42 g/mol
LogP3.29
Rot. Bonds11

About (E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 39102258) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID39102258
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCCCN(CCC)CCOc1c(/C=C/C(=O)O)cccc1OC
InChIInChI=1S/C18H27NO4/c1-4-11-19(12-5-2)13-14-23-18-15(9-10-17(20)21)7-6-8-16(18)22-3/h6-10H,4-5,11-14H2,1-3H3,(H,20,21)/b10-9+
InChIKeyALYCHACTQLRHOD-MDZDMXLPSA-N
XLogP3.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
CID 77011158
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616505

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 39102258) is (E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid is CCCN(CCC)CCOc1c(/C=C/C(=O)O)cccc1OC.
What is the InChIKey of (E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is ALYCHACTQLRHOD-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-11-19(12-5-2)13-14-23-18-15(9-10-17(20)21)7-6-8-16(18)22-3/h6-10H,4-5,11-14H2,1-3H3,(H,20,21)/b10-9+.
What are the key properties of (E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 39102258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).