3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid

C18H19NO3 — CID 69411628

IUPAC3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESCOC1(N)C=CC(C=CC(=O)O)=C(C)C1=Cc1ccccc1
InChIInChI=1S/C18H19NO3/c1-13-15(8-9-17(20)21)10-11-18(19,22-2)16(13)12-14-6-4-3-5-7-14/h3-12H,19H2,1-2H3,(H,20,21)
InChIKeyGAGOTUDWXCXEMW-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.90
Rot. Bonds4

About 3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid

3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid (PubChem CID 69411628) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
PubChem CID69411628
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESCOC1(N)C=CC(C=CC(=O)O)=C(C)C1=Cc1ccccc1
InChIInChI=1S/C18H19NO3/c1-13-15(8-9-17(20)21)10-11-18(19,22-2)16(13)12-14-6-4-3-5-7-14/h3-12H,19H2,1-2H3,(H,20,21)
InChIKeyGAGOTUDWXCXEMW-UHFFFAOYSA-N
XLogP2.90
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
azane;3-phenylprop-2-enoic acid
CID 66894546
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
CID 131855579
CID 131855579
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
ethanol;3-phenylprop-2-enoic acid
CID 158830805

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid (CID 69411628) is 3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid is COC1(N)C=CC(C=CC(=O)O)=C(C)C1=Cc1ccccc1.
What is the InChIKey of 3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The InChIKey is GAGOTUDWXCXEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-15(8-9-17(20)21)10-11-18(19,22-2)16(13)12-14-6-4-3-5-7-14/h3-12H,19H2,1-2H3,(H,20,21).
What are the key properties of 3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-benzylidene-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 69411628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).