(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one

C25H22N2O3 — CID 52658522

IUPAC(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one
SMILESCOc1ccc2cc(/C=C/C(=O)c3ccc(OCc4nccn4C)cc3)ccc2c1
InChIInChI=1S/C25H22N2O3/c1-27-14-13-26-25(27)17-30-22-9-6-19(7-10-22)24(28)12-4-18-3-5-21-16-23(29-2)11-8-20(21)15-18/h3-16H,17H2,1-2H3/b12-4+
InChIKeyRPNGBUQZJZMAEE-UUILKARUSA-N
MW398.46 g/mol
LogP5.06
Rot. Bonds7

About (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one

(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 52658522) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one
PubChem CID52658522
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one
SMILESCOc1ccc2cc(/C=C/C(=O)c3ccc(OCc4nccn4C)cc3)ccc2c1
InChIInChI=1S/C25H22N2O3/c1-27-14-13-26-25(27)17-30-22-9-6-19(7-10-22)24(28)12-4-18-3-5-21-16-23(29-2)11-8-20(21)15-18/h3-16H,17H2,1-2H3/b12-4+
InChIKeyRPNGBUQZJZMAEE-UUILKARUSA-N
XLogP5.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 52658518
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one
CID 52658504
3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55883594
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 75894759
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-enamide
CID 86998719
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854375
(NZ)-N-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylidene]hydroxylamine
CID 5409333
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one (CID 52658522) is (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one is COc1ccc2cc(/C=C/C(=O)c3ccc(OCc4nccn4C)cc3)ccc2c1.
What is the InChIKey of (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one?
The InChIKey is RPNGBUQZJZMAEE-UUILKARUSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-27-14-13-26-25(27)17-30-22-9-6-19(7-10-22)24(28)12-4-18-3-5-21-16-23(29-2)11-8-20(21)15-18/h3-16H,17H2,1-2H3/b12-4+.
What are the key properties of (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one?
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 398.46 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 52658522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).