4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C35H31N3O3 — CID 23852582

IUPAC4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1ccc(C2=C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)C(c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C35H31N3O3/c1-4-40-28-21-19-26(20-22-28)34-30(32(25-13-7-5-8-14-25)29-17-11-12-18-31(29)41-34)23-36-33-24(2)37(3)38(35(33)39)27-15-9-6-10-16-27/h5-23,32H,4H2,1-3H3/b36-23+
InChIKeyYAJPMUCWDVKQTD-GOJREDGKSA-N
MW541.65 g/mol
LogP7.22
Rot. Bonds7

About 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23852582) has the molecular formula C35H31N3O3 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID23852582
Molecular FormulaC35H31N3O3
Molecular Weight541.65 g/mol
Exact Mass541.24
IUPAC Name4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCOc1ccc(C2=C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)C(c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C35H31N3O3/c1-4-40-28-21-19-26(20-22-28)34-30(32(25-13-7-5-8-14-25)29-17-11-12-18-31(29)41-34)23-36-33-24(2)37(3)38(35(33)39)27-15-9-6-10-16-27/h5-23,32H,4H2,1-3H3/b36-23+
InChIKeyYAJPMUCWDVKQTD-GOJREDGKSA-N
XLogP7.22
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23852582) is 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is CCOc1ccc(C2=C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)C(c3ccccc3)c3ccccc3O2)cc1.
What is the InChIKey of 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is YAJPMUCWDVKQTD-GOJREDGKSA-N. The full InChI is InChI=1S/C35H31N3O3/c1-4-40-28-21-19-26(20-22-28)34-30(32(25-13-7-5-8-14-25)29-17-11-12-18-31(29)41-34)23-36-33-24(2)37(3)38(35(33)39)27-15-9-6-10-16-27/h5-23,32H,4H2,1-3H3/b36-23+.
What are the key properties of 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 541.65 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23852582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).