4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid

C23H29NO7 — CID 11144502

IUPAC4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid
SMILESC/C=C/c1ccc(OCC(O)CNCCOc2ccc(C(=O)O)cc2OC)c(OC)c1
InChIInChI=1S/C23H29NO7/c1-4-5-16-6-8-20(21(12-16)28-2)31-15-18(25)14-24-10-11-30-19-9-7-17(23(26)27)13-22(19)29-3/h4-9,12-13,18,24-25H,10-11,14-15H2,1-3H3,(H,26,27)/b5-4+
InChIKeyDEWFXHVBQWKXIT-SNAWJCMRSA-N
MW431.49 g/mol
LogP2.84
Rot. Bonds13

About 4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid

4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid (PubChem CID 11144502) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid
PubChem CID11144502
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid
SMILESC/C=C/c1ccc(OCC(O)CNCCOc2ccc(C(=O)O)cc2OC)c(OC)c1
InChIInChI=1S/C23H29NO7/c1-4-5-16-6-8-20(21(12-16)28-2)31-15-18(25)14-24-10-11-30-19-9-7-17(23(26)27)13-22(19)29-3/h4-9,12-13,18,24-25H,10-11,14-15H2,1-3H3,(H,26,27)/b5-4+
InChIKeyDEWFXHVBQWKXIT-SNAWJCMRSA-N
XLogP2.84
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid with MolForge

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Related Compounds

(E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 11236443
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 76946730
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3-methylbutan-1-amine
CID 76946866
1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 6219262
N-[3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propyl]butan-2-amine
CID 20833711
3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
CID 63928404
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]aniline
CID 76946846
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
cyclopropyl-[(2R)-2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium
CID 7830788
(2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 2510300

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid (CID 11144502) is 4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid is C/C=C/c1ccc(OCC(O)CNCCOc2ccc(C(=O)O)cc2OC)c(OC)c1.
What is the InChIKey of 4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid?
The InChIKey is DEWFXHVBQWKXIT-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H29NO7/c1-4-5-16-6-8-20(21(12-16)28-2)31-15-18(25)14-24-10-11-30-19-9-7-17(23(26)27)13-22(19)29-3/h4-9,12-13,18,24-25H,10-11,14-15H2,1-3H3,(H,26,27)/b5-4+.
What are the key properties of 4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid?
4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid has a molecular weight of 431.49 g/mol, XLogP of 2.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 11144502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).