3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one

C31H29N3O4 — CID 156600228

IUPAC3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one
SMILESC/N=C(/C=C/c1c(N2CCOCC2)c2ccccc2oc1=O)c1ccc(/N=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29N3O4/c1-32-28(23-9-11-24(12-10-23)33-21-22-7-13-25(36-2)14-8-22)16-15-27-30(34-17-19-37-20-18-34)26-5-3-4-6-29(26)38-31(27)35/h3-16,21H,17-20H2,1-2H3/b16-15+,32-28-,33-21+
InChIKeySGPKTVOIWUBORG-QDPMAKQXSA-N
MW507.59 g/mol
LogP5.52
Rot. Bonds7

About 3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one

3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one (PubChem CID 156600228) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one
PubChem CID156600228
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one
SMILESC/N=C(/C=C/c1c(N2CCOCC2)c2ccccc2oc1=O)c1ccc(/N=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29N3O4/c1-32-28(23-9-11-24(12-10-23)33-21-22-7-13-25(36-2)14-8-22)16-15-27-30(34-17-19-37-20-18-34)26-5-3-4-6-29(26)38-31(27)35/h3-16,21H,17-20H2,1-2H3/b16-15+,32-28-,33-21+
InChIKeySGPKTVOIWUBORG-QDPMAKQXSA-N
XLogP5.52
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-methoxyphenyl)methylideneamino]phenoxy]chromen-2-one
CID 139236981
1-(4-methoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine
CID 3494713
1-(3-fluoro-4-morpholin-4-ylphenyl)-N-(4-methoxyphenyl)methanimine
CID 126143320
1-(4-methoxyphenyl)-3-phenyl-2,4-dihydrochromeno[4,3-d]pyrimidin-5-one
CID 172560964
2-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenylfuro[3,2-c]chromen-4-one
CID 177479464
4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 23004569
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one
CID 10052375
(2Z,4E)-5-(4-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)penta-2,4-dien-1-one
CID 155927198
(E)-1-(6-methoxynaphthalen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 7947303
methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate
CID 3098637
1-[(4-morpholin-4-ylphenyl)iminomethyl]naphthalen-2-ol
CID 790983

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one (CID 156600228) is 3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one is C/N=C(/C=C/c1c(N2CCOCC2)c2ccccc2oc1=O)c1ccc(/N=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one?
The InChIKey is SGPKTVOIWUBORG-QDPMAKQXSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-32-28(23-9-11-24(12-10-23)33-21-22-7-13-25(36-2)14-8-22)16-15-27-30(34-17-19-37-20-18-34)26-5-3-4-6-29(26)38-31(27)35/h3-16,21H,17-20H2,1-2H3/b16-15+,32-28-,33-21+.
What are the key properties of 3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one?
3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one has a molecular weight of 507.59 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-3-methyliminoprop-1-enyl]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 156600228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).