3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate

C23H24NO5- — CID 20502636

IUPAC3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)[O-].Oc1cccc(C2=CCCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C18H19NO.C5H6O4/c20-18-10-4-8-16(12-18)17-9-5-11-19(14-17)13-15-6-2-1-3-7-15;1-9-5(8)3-2-4(6)7/h1-4,6-10,12,20H,5,11,13-14H2;2-3H,1H3,(H,6,7)/p-1/b;3-2+
InChIKeyOCJKXNXOUQSPOP-ZPYUXNTASA-M
MW394.45 g/mol
LogP2.15
Rot. Bonds5

About 3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate

3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate (PubChem CID 20502636) has the molecular formula C23H24NO5- and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate
PubChem CID20502636
Molecular FormulaC23H24NO5-
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)[O-].Oc1cccc(C2=CCCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C18H19NO.C5H6O4/c20-18-10-4-8-16(12-18)17-9-5-11-19(14-17)13-15-6-2-1-3-7-15;1-9-5(8)3-2-4(6)7/h1-4,6-10,12,20H,5,11,13-14H2;2-3H,1H3,(H,6,7)/p-1/b;3-2+
InChIKeyOCJKXNXOUQSPOP-ZPYUXNTASA-M
XLogP2.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate with MolForge

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Related Compounds

3-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)phenol
CID 3068138
1-benzyl-5-(3-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 19095580
2-[1-[[3-(methoxymethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]phenol
CID 166373046
1-benzyl-5-(4-chlorophenyl)-3,6-dihydro-2H-pyridine
CID 141269608
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate
CID 20608997
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-7-methoxy-1H-indole
CID 168941512
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
methyl (E)-3-[(1-benzylpiperidin-3-yl)amino]prop-2-enoate
CID 103254743
methyl (E)-3-(dibenzylamino)prop-2-enoate
CID 5382919

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate?
The IUPAC name of 3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate (CID 20502636) is 3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate.
What is the SMILES notation for 3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate?
The canonical SMILES for 3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)[O-].Oc1cccc(C2=CCCN(Cc3ccccc3)C2)c1.
What is the InChIKey of 3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate?
The InChIKey is OCJKXNXOUQSPOP-ZPYUXNTASA-M. The full InChI is InChI=1S/C18H19NO.C5H6O4/c20-18-10-4-8-16(12-18)17-9-5-11-19(14-17)13-15-6-2-1-3-7-15;1-9-5(8)3-2-4(6)7/h1-4,6-10,12,20H,5,11,13-14H2;2-3H,1H3,(H,6,7)/p-1/b;3-2+.
What are the key properties of 3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate?
3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate has a molecular weight of 394.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate is sourced from PubChem (CID 20502636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).