8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one

C27H23NO4 — CID 174287196

IUPAC8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one
SMILESCC1(C)COC(/C=C/c2ccc3c(c2)c(=O)oc2cc(OCc4ccccc4)ccc23)=N1
InChIInChI=1S/C27H23NO4/c1-27(2)17-31-25(28-27)13-9-18-8-11-21-22-12-10-20(30-16-19-6-4-3-5-7-19)15-24(22)32-26(29)23(21)14-18/h3-15H,16-17H2,1-2H3/b13-9+
InChIKeyAJEISBJLPMHUBT-UKTHLTGXSA-N
MW425.48 g/mol
LogP5.75
Rot. Bonds5

About 8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one

8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one (PubChem CID 174287196) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is 8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one
PubChem CID174287196
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one
SMILESCC1(C)COC(/C=C/c2ccc3c(c2)c(=O)oc2cc(OCc4ccccc4)ccc23)=N1
InChIInChI=1S/C27H23NO4/c1-27(2)17-31-25(28-27)13-9-18-8-11-21-22-12-10-20(30-16-19-6-4-3-5-7-19)15-24(22)32-26(29)23(21)14-18/h3-15H,16-17H2,1-2H3/b13-9+
InChIKeyAJEISBJLPMHUBT-UKTHLTGXSA-N
XLogP5.75
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
8-bromo-3-phenylmethoxybenzo[c]chromen-6-one
CID 164598270
8-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 1347567
(3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate
CID 46845317
3-[(3-fluorophenyl)methoxy]benzo[c]chromen-6-one
CID 1121024
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
3-(2-methylprop-2-enoxy)benzo[c]chromen-6-one
CID 721848
3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one
CID 22402268
3-[(2-chlorophenyl)methoxy]benzo[c]chromen-6-one
CID 746170
2-oxo-6-phenylmethoxychromene-3-carbaldehyde
CID 135313712
N-benzyl-2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 171617266
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one?
The IUPAC name of 8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one (CID 174287196) is 8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one.
What is the SMILES notation for 8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one?
The canonical SMILES for 8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one is CC1(C)COC(/C=C/c2ccc3c(c2)c(=O)oc2cc(OCc4ccccc4)ccc23)=N1.
What is the InChIKey of 8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one?
The InChIKey is AJEISBJLPMHUBT-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H23NO4/c1-27(2)17-31-25(28-27)13-9-18-8-11-21-22-12-10-20(30-16-19-6-4-3-5-7-19)15-24(22)32-26(29)23(21)14-18/h3-15H,16-17H2,1-2H3/b13-9+.
What are the key properties of 8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one?
8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one has a molecular weight of 425.48 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethenyl]-3-phenylmethoxybenzo[c]chromen-6-one is sourced from PubChem (CID 174287196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).