3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid

C15H19NO5 — CID 77011158

IUPAC3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
SMILESCNC(=O)CCCOc1c(C=CC(=O)O)cccc1OC
InChIInChI=1S/C15H19NO5/c1-16-13(17)7-4-10-21-15-11(8-9-14(18)19)5-3-6-12(15)20-2/h3,5-6,8-9H,4,7,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBKYRERRBXCKUBU-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.70
Rot. Bonds8

About 3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid

3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid (PubChem CID 77011158) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
PubChem CID77011158
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
SMILESCNC(=O)CCCOc1c(C=CC(=O)O)cccc1OC
InChIInChI=1S/C15H19NO5/c1-16-13(17)7-4-10-21-15-11(8-9-14(18)19)5-3-6-12(15)20-2/h3,5-6,8-9H,4,7,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBKYRERRBXCKUBU-UHFFFAOYSA-N
XLogP1.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
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'}

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Related Compounds

(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258
(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43471810
(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616505
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid (CID 77011158) is 3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid is CNC(=O)CCCOc1c(C=CC(=O)O)cccc1OC.
What is the InChIKey of 3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid?
The InChIKey is BKYRERRBXCKUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-16-13(17)7-4-10-21-15-11(8-9-14(18)19)5-3-6-12(15)20-2/h3,5-6,8-9H,4,7,10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid?
3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77011158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).