3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid

C15H17NO4 — CID 170465279

IUPAC3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid
SMILESCNCCC#Cc1cc(C=CC(=O)O)cc(OC)c1O
InChIInChI=1S/C15H17NO4/c1-16-8-4-3-5-12-9-11(6-7-14(17)18)10-13(20-2)15(12)19/h6-7,9-10,16,19H,4,8H2,1-2H3,(H,17,18)
InChIKeyMOYHYJWKULKYQU-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.46
Rot. Bonds5

About 3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid

3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid (PubChem CID 170465279) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid
PubChem CID170465279
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid
SMILESCNCCC#Cc1cc(C=CC(=O)O)cc(OC)c1O
InChIInChI=1S/C15H17NO4/c1-16-8-4-3-5-12-9-11(6-7-14(17)18)10-13(20-2)15(12)19/h6-7,9-10,16,19H,4,8H2,1-2H3,(H,17,18)
InChIKeyMOYHYJWKULKYQU-UHFFFAOYSA-N
XLogP1.46
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
CID 69212456
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170465172
3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 171896588
3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170498399
3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170500094
(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170468623
4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
CID 54725791

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid (CID 170465279) is 3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid is CNCCC#Cc1cc(C=CC(=O)O)cc(OC)c1O.
What is the InChIKey of 3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid?
The InChIKey is MOYHYJWKULKYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-16-8-4-3-5-12-9-11(6-7-14(17)18)10-13(20-2)15(12)19/h6-7,9-10,16,19H,4,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid?
3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 170465279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).