methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate

C27H24O4 — CID 6515346

IUPACmethyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate
SMILESCOC(=O)/C(=C/C1=C2OC(c3ccccc3)=CC(c3ccccc3)=C2CCC1)C(C)=O
InChIInChI=1S/C27H24O4/c1-18(28)23(27(29)30-2)16-21-14-9-15-22-24(19-10-5-3-6-11-19)17-25(31-26(21)22)20-12-7-4-8-13-20/h3-8,10-13,16-17H,9,14-15H2,1-2H3/b23-16+
InChIKeyXPZRRMJKWOFJNV-XQNSMLJCSA-N
MW412.49 g/mol
LogP5.64
Rot. Bonds5

About methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate

methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate (PubChem CID 6515346) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate
PubChem CID6515346
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Namemethyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate
SMILESCOC(=O)/C(=C/C1=C2OC(c3ccccc3)=CC(c3ccccc3)=C2CCC1)C(C)=O
InChIInChI=1S/C27H24O4/c1-18(28)23(27(29)30-2)16-21-14-9-15-22-24(19-10-5-3-6-11-19)17-25(31-26(21)22)20-12-7-4-8-13-20/h3-8,10-13,16-17H,9,14-15H2,1-2H3/b23-16+
InChIKeyXPZRRMJKWOFJNV-XQNSMLJCSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate
CID 156587726
5-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)oxymethylidene]-1,3-diazinane-2,4,6-trione
CID 101222987
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
sodium 4-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
CID 59137884
2-[2-(2,4-diphenyl-5,6-dihydrocyclopenta[b]pyran-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 35340404
8-[[3-[(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-phenylcyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene tetrafluoroborate
CID 74057221
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
methyl 3-oxo-2-(pyridin-4-ylmethylidene)butanoate
CID 54058370
dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate
CID 171833712
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate
CID 77292704
methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 4283171

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate?
The IUPAC name of methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate (CID 6515346) is methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate is COC(=O)/C(=C/C1=C2OC(c3ccccc3)=CC(c3ccccc3)=C2CCC1)C(C)=O.
What is the InChIKey of methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate?
The InChIKey is XPZRRMJKWOFJNV-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H24O4/c1-18(28)23(27(29)30-2)16-21-14-9-15-22-24(19-10-5-3-6-11-19)17-25(31-26(21)22)20-12-7-4-8-13-20/h3-8,10-13,16-17H,9,14-15H2,1-2H3/b23-16+.
What are the key properties of methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate?
methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate has a molecular weight of 412.49 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 6515346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).